-
1
-
-
36849049207
-
Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials (Equation presented) and GeTe
-
Akola, J., and R.O. Jones, 2007, " Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials (Equation presented) and GeTe," Phys. Rev. B 76, 235201. PRBMDO 1098-0121 10.1103/PhysRevB.76.235201
-
(2007)
Phys. Rev. B
, vol.76
, pp. 235201
-
-
Akola, J.1
Jones R, O.2
-
2
-
-
58149337249
-
Density functional study of amorphous, liquid and crystalline (Equation presented): Homopolar bonds and/or AB alternation?
-
Akola, J., and R.O. Jones, 2008, " Density functional study of amorphous, liquid and crystalline (Equation presented): homopolar bonds and/or AB alternation?," J. Phys. Condens. Matter 20, 465103. JCOMEL 0953-8984 10.1088/0953-8984/20/46/465103
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 465103
-
-
Akola, J.1
Jones R, O.2
-
3
-
-
0037461488
-
Helium dimer dispersion forces and correlation potentials in density functional theory
-
Allen, M.J., and D.J. Tozer, 2002, " Helium dimer dispersion forces and correlation potentials in density functional theory," J. Chem. Phys. 117, 11113-11120. JCPSA6 0021-9606 10.1063/1.1522715
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 11113-11120
-
-
Allen, M.J.1
Tozer D, J.2
-
4
-
-
0000724274
-
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
-
Almbladh, C.-O., and U. von Barth, 1985, " Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues," Phys. Rev. B 31, 3231-3244. PRBMDO 0163-1829 10.1103/PhysRevB.31.3231
-
(1985)
Phys. Rev. B
, vol.31
, pp. 3231-3244
-
-
Almbladh, C.-O.1
Von Barth, U.2
-
5
-
-
84940378752
-
The Great Solid State Physics Dream Machine
-
Anderson, P.W., 1980, " The Great Solid State Physics Dream Machine," La Recherche 11, 98-102. RCCHBV 0029-5671
-
(1980)
La Recherche
, vol.11
, pp. 98-102
-
-
Anderson, P.W.1
-
6
-
-
0007066695
-
Why do they leave physics?
-
No.
-
Anderson, P.W., 1999, " Why do they leave physics?," Phys. Today 52, No. 9, 11. PHTOAD 0031-9228 10.1063/1.882812
-
(1999)
Phys. Today
, vol.52
, Issue.9
, pp. 11
-
-
Anderson, P.W.1
-
8
-
-
0012842779
-
First-principles calculations of the electronic structure and spectra of strongly correlated systems: The (Equation presented) method
-
Anisimov, V.I., F. Aryasetiawan, and A.I. Lichtenstein, 1997, " First-principles calculations of the electronic structure and spectra of strongly correlated systems: The (Equation presented) method," J. Phys. Condens. Matter 9, 767-808. JCOMEL 0953-8984 10.1088/0953-8984/9/4/002
-
(1997)
J. Phys. Condens. Matter
, vol.9
, pp. 767-808
-
-
Anisimov, V.I.1
Aryasetiawan, F.2
Lichtenstein A, I.3
-
9
-
-
0001437693
-
Band theory and Mott insulators - Hubbard-U instead of Stoner-I
-
Anisimov, V.I., J. Zaanen, and O.K. Andersen, 1991, " Band theory and Mott insulators-Hubbard-U instead of Stoner-I," Phys. Rev. B 44, 943-954. PRBMDO 0163-1829 10.1103/PhysRevB.44.943
-
(1991)
Phys. Rev. B
, vol.44
, pp. 943-954
-
-
Anisimov, V.I.1
Zaanen, J.2
Andersen O, K.3
-
10
-
-
84905661648
-
Combined hybrid functional and (Equation presented) calculations for metal chalcogenides
-
Aras, M., and Ç. Kiliç, 2014, " Combined hybrid functional and (Equation presented) calculations for metal chalcogenides," J. Chem. Phys. 141, 044106. JCPSA6 0021-9606 10.1063/1.4890458
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 044106
-
-
Aras, M.1
Kiliç, C.2
-
11
-
-
0002660181
-
Inhomogeneous fluids and the freezing transition
-
edited by E.K.U. Gross and R. Dreizler (Plenum, New York), pp.
-
Ashcroft, N.W., 1995, " Inhomogeneous fluids and the freezing transition," in Density Functional Theory, edited by E.K.U. Gross and R. Dreizler (Plenum, New York), pp. 581-623.
-
(1995)
Density Functional Theory
, pp. 581-623
-
-
Ashcroft, N.W.1
-
12
-
-
33845210556
-
Pseudopotentials, the sizes of atoms and their s-p splittings
-
Austin, B.J., and V. Heine, 1966, " Pseudopotentials, the sizes of atoms and their s-p splittings," J. Chem. Phys. 45, 928-933. JCPSA6 0021-9606 10.1063/1.1727705
-
(1966)
J. Chem. Phys.
, vol.45
, pp. 928-933
-
-
Austin, B.J.1
Heine, V.2
-
13
-
-
84883201775
-
Covalent bonding: The fundamental role of the kinetic energy
-
Bacskay, G.B., and S. Nordholm, 2013, " Covalent bonding: the fundamental role of the kinetic energy," J. Phys. Chem. A 117, 7946-7958. JPCAFH 1089-5639 10.1021/jp403284g
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 7946-7958
-
-
Bacskay, G.B.1
Nordholm, S.2
-
15
-
-
0001496730
-
Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (Equation presented)
-
Barnett, R.N., and U. Landman, 1993, " Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (Equation presented)," Phys. Rev. B 48, 2081-2097. PRBMDO 0163-1829 10.1103/PhysRevB.48.2081
-
(1993)
Phys. Rev. B
, vol.48
, pp. 2081-2097
-
-
Barnett, R.N.1
Landman, U.2
-
16
-
-
36149036195
-
The present status of the density-functional theory of the liquid-solid transition
-
Baus, M., 1990, " The present status of the density-functional theory of the liquid-solid transition," J. Phys. Condens. Matter 2, 2111-2126. JCOMEL 0953-8984 10.1088/0953-8984/2/9/001
-
(1990)
J. Phys. Condens. Matter
, vol.2
, pp. 2111-2126
-
-
Baus, M.1
-
17
-
-
36749117842
-
Numerical Hartree-Fock-Slater calculations on diatomic molecules
-
Becke, A.D., 1982, " Numerical Hartree-Fock-Slater calculations on diatomic molecules," J. Chem. Phys. 76, 6037-6045. JCPSA6 0021-9606 10.1063/1.442958
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 6037-6045
-
-
Becke, A.D.1
-
18
-
-
84987092068
-
Local exchange-correlation approximations and first-row molecular dissociation energies
-
Becke, A.D., 1985, " Local exchange-correlation approximations and first-row molecular dissociation energies," Int. J. Quantum Chem. 27, 585-594. IJQCB2 0020-7608 10.1002/qua.560270507
-
(1985)
Int. J. Quantum Chem.
, vol.27
, pp. 585-594
-
-
Becke, A.D.1
-
19
-
-
4243553426
-
Density functional exchange energy approximation with correct asymptotic behavior
-
Becke, A.D., 1988, " Density functional exchange energy approximation with correct asymptotic behavior," Phys. Rev. A 38, 3098-3100. PLRAAN 0556-2791 10.1103/PhysRevA.38.3098
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
20
-
-
0000189651
-
Density functional thermochemistry. 3. The role of exact exchange
-
Becke, A.D., 1993, " Density functional thermochemistry. 3. The role of exact exchange," J. Chem. Phys. 98, 5648-5652. JCPSA6 0021-9606 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
21
-
-
84903362460
-
Communication: Two-determinant mixing with a strong-correlation density functional
-
Becke, A.D., 2013, " Communication: Two-determinant mixing with a strong-correlation density functional," J. Chem. Phys. 139, 021104. JCPSA6 0021-9606 10.1063/1.4812926
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 021104
-
-
Becke, A.D.1
-
22
-
-
84904806299
-
Perspective: Fifty years of density-functional theory in chemical physics
-
Becke, A.D., 2014, " Perspective: Fifty years of density-functional theory in chemical physics," J. Chem. Phys. 140, 18A301. JCPSA6 0021-9606 10.1063/1.4869598
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 18A301
-
-
Becke, A.D.1
-
23
-
-
34047127421
-
Generalized neural-network representation of high-dimensional potential-energy surfaces
-
Behler, J., and M. Parrinello, 2007, " Generalized neural-network representation of high-dimensional potential-energy surfaces," Phys. Rev. Lett. 98, 146401. PRLTAO 0031-9007 10.1103/PhysRevLett.98.146401
-
(2007)
Phys. Rev. Lett.
, vol.98
, pp. 146401
-
-
Behler, J.1
Parrinello, M.2
-
24
-
-
0038222523
-
Self-consistent mean-field models for nuclear structure
-
Bender, M., P. Heenen, and P.G. Reinhard, 2003, " Self-consistent mean-field models for nuclear structure," Rev. Mod. Phys. 75, 121-180. RMPHAT 0034-6861 10.1103/RevModPhys.75.121
-
(2003)
Rev. Mod. Phys.
, vol.75
, pp. 121-180
-
-
Bender, M.1
Heenen, P.2
Reinhard P, G.3
-
25
-
-
84904789708
-
Van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
-
Berland, K., C.A. Arter, V.R. Cooper, K. Lee, B.I. Lundqvist, E. Schröder, T. Thonhauser, and P. Hyldgaard, 2014, " Van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions," J. Chem. Phys. 140, 18A539. JCPSA6 0021-9606 10.1063/1.4871731
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 18A539
-
-
Berland, K.1
Arter C, A.2
Cooper, R.3
Lee, K.4
Lundqvist B, I.5
Schröder, E.6
Thonhauser, T.7
Hyldgaard, P.8
-
26
-
-
0001368356
-
Binding regions in diatomic molecules
-
Berlin, T., 1951, " Binding regions in diatomic molecules," J. Chem. Phys. 19, 208-213. JCPSA6 0021-9606 10.1063/1.1748161
-
(1951)
J. Chem. Phys.
, vol.19
, pp. 208-213
-
-
Berlin, T.1
-
27
-
-
34250905523
-
Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit
-
Bloch, F., 1929, " Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit," Z. Phys. 57, 545-555. ZEPYAA 0044-3328 10.1007/BF01340281
-
(1929)
Z. Phys.
, vol.57
, pp. 545-555
-
-
Bloch, F.1
-
28
-
-
82655166333
-
Method to include explicit correlations into density-functional calculations based on density-matrix functional theory
-
Blöchl, P.E., C.F.J. Walther, and T. Pruschke, 2011, " Method to include explicit correlations into density-functional calculations based on density-matrix functional theory," Phys. Rev. B 84, 205101. PRBMDO 1098-0121 10.1103/PhysRevB.84.205101
-
(2011)
Phys. Rev. B
, vol.84
, pp. 205101
-
-
Blöchl, P.E.1
Walther C, F.J.2
Pruschke, T.3
-
29
-
-
0035309319
-
A new parametrization of exchange-correlation generalized gradient approximation functionals
-
Boese, A.D., and N.C. Handy, 2001, " A new parametrization of exchange-correlation generalized gradient approximation functionals," J. Chem. Phys. 114, 5497-5503. JCPSA6 0021-9606 10.1063/1.1347371
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 5497-5503
-
-
Boese, A.D.1
Handy N, C.2
-
30
-
-
84872619319
-
Towards an exact description of electronic wavefunctions in real solids
-
Booth, G.H., A. Grueneis, G. Kresse, and A. Alavi, 2013, " Towards an exact description of electronic wavefunctions in real solids," Nature (London) 493, 365-370. NATUAS 0028-0836 10.1038/nature11770
-
(2013)
Nature (London)
, vol.493
, pp. 365-370
-
-
Booth, G.H.1
Grueneis, A.2
Kresse, G.3
Alavi, A.4
-
31
-
-
34250919060
-
Zur Quantenmechanik der Stoßvorgänge
-
Born, M., 1926 a, " Zur Quantenmechanik der Stoßvorgänge," Z. Phys. 37, 863-867. ZEPYAA 0044-3328 10.1007/BF01397477
-
(1926)
Z. Phys.
, vol.37
, pp. 863-867
-
-
Born, M.1
-
32
-
-
34250934794
-
Das Adiabatenprinzip in der Quantenmechanik
-
Born, M., 1926 b, " Das Adiabatenprinzip in der Quantenmechanik," Z. Phys. 40, 167-192. ZEPYAA 0044-3328 10.1007/BF01400360
-
(1926)
Z. Phys.
, vol.40
, pp. 167-192
-
-
Born, M.1
-
33
-
-
34250915197
-
Beweis des Adiabatensatzes
-
Born, M., and V. Fock, 1928, " Beweis des Adiabatensatzes," Z. Phys. 51, 165-180. ZEPYAA 0044-3328 10.1007/BF01343193
-
(1928)
Z. Phys.
, vol.51
, pp. 165-180
-
-
Born, M.1
Fock, V.2
-
34
-
-
33947704666
-
Time-dependent density-functional theory for extended systems
-
Botti, S., A. Schindlmayr, R. Del Sole, and L. Reining, 2007, " Time-dependent density-functional theory for extended systems," Rep. Prog. Phys. 70, 357-407. RPPHAG 0034-4885 10.1088/0034-4885/70/3/R02
-
(2007)
Rep. Prog. Phys.
, vol.70
, pp. 357-407
-
-
Botti, S.1
Schindlmayr, A.2
Del Sole, R.3
Reining, L.4
-
35
-
-
84891841265
-
Le champ self-consistent de Fock pour les électrons des métaux
-
Brillouin, L., 1934, " Le champ self-consistent de Fock pour les électrons des métaux," J. Phys. Radium 5, 413-418. JPRAAJ 0368-3842 10.1051/jphysrad:0193400508041300
-
(1934)
J. Phys. Radium
, vol.5
, pp. 413-418
-
-
Brillouin, L.1
-
36
-
-
84934312417
-
Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states
-
Brunk, E., and U. Rothlisberger, 2015, " Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states," Chem. Rev. 115, 6217-6263. CHREAY 0009-2665 10.1021/cr500628b
-
(2015)
Chem. Rev.
, vol.115
, pp. 6217-6263
-
-
Brunk, E.1
Rothlisberger, U.2
-
37
-
-
0037138925
-
An approximate exchange-correlation hole density as a functional of the natural orbitals
-
Buijse, M.A., and E.J. Baerends, 2002, " An approximate exchange-correlation hole density as a functional of the natural orbitals," Mol. Phys. 100, 401-421. MOPHAM 0026-8976 10.1080/00268970110070243
-
(2002)
Mol. Phys.
, vol.100
, pp. 401-421
-
-
Buijse, M.A.1
Baerends E, J.2
-
38
-
-
84860123425
-
Perspective on density functional theory
-
Burke, K., 2012, " Perspective on density functional theory," J. Chem. Phys. 136, 150901. JCPSA6 0021-9606 10.1063/1.4704546
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 150901
-
-
Burke, K.1
-
39
-
-
24144452523
-
Time-dependent density functional theory: Past, present, and future
-
Burke, K., J. Werschnik, and E.K.U. Gross, 2005, " Time-dependent density functional theory: Past, present, and future," J. Chem. Phys. 123, 062206. JCPSA6 0021-9606 10.1063/1.1904586
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 062206
-
-
Burke, K.1
Werschnik, J.2
Gross E, K.U.3
-
40
-
-
4243606192
-
Unified approach for molecular dynamics and density functional theory
-
Car, R., and M. Parrinello, 1985, " Unified approach for molecular dynamics and density functional theory," Phys. Rev. Lett. 55, 2471-2474. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
41
-
-
0036286854
-
The role and perspective of ab initio molecular dynamics in the study of biological systems
-
Carloni, P., U. Röthlisberger, and M. Parrinello, 2002, " The role and perspective of ab initio molecular dynamics in the study of biological systems," Acc. Chem. Res. 35, 455-464. ACHRE4 0001-4842 10.1021/ar010018u
-
(2002)
Acc. Chem. Res.
, vol.35
, pp. 455-464
-
-
Carloni, P.1
Röthlisberger, U.2
Parrinello, M.3
-
42
-
-
84877895209
-
Fluctuating parts of nuclear ground-state correlation energies
-
Carlsson, B.G., J. Toivanen, and U. von Barth, 2013, " Fluctuating parts of nuclear ground-state correlation energies," Phys. Rev. C 87, 054303. PRVCAN 0556-2813 10.1103/PhysRevC.87.054303
-
(2013)
Phys. Rev. C
, vol.87
, pp. 054303
-
-
Carlsson, B.G.1
Toivanen, J.2
Von Barth, U.3
-
43
-
-
33744691386
-
Ground state of the electron gas by a stochastic method
-
Ceperley, D.M., and B.J. Alder, 1980, " Ground state of the electron gas by a stochastic method," Phys. Rev. Lett. 45, 566-569. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
-
(1980)
Phys. Rev. Lett.
, vol.45
, pp. 566-569
-
-
Ceperley, D.M.1
Alder B, J.2
-
44
-
-
0001067211
-
Optimized Lieb-Oxford bound for the exchange-correlation energy
-
Chan, G.K-L., and N.C. Handy, 1999, " Optimized Lieb-Oxford bound for the exchange-correlation energy," Phys. Rev. A 59, 3075-3077. PLRAAN 1050-2947 10.1103/PhysRevA.59.3075
-
(1999)
Phys. Rev. A
, vol.59
, pp. 3075-3077
-
-
Chan, G.K.-L.1
Handy, N.C.2
-
45
-
-
84872146656
-
On choosing the best density functional approximation
-
edited by M. Springborg (Royal Society of Chemistry, London), Vol., pp. [doi:]
-
Civalleri, B., D. Presti, R. Dovesi, and A. Savin, 2012, " On choosing the best density functional approximation," Chemical Modelling: Applications and Theory, edited by M. Springborg (Royal Society of Chemistry, London), Vol. 9, pp. 168-185 [doi: 10.1039/9781849734790-00168].
-
(2012)
Chemical Modelling: Applications and Theory
, vol.9
, pp. 168-185
-
-
Civalleri, B.1
Presti, D.2
Dovesi, R.3
Savin, A.4
-
46
-
-
15444366598
-
Linear response approach to the calculation of the effective interaction parameters in the (Equation presented) method
-
Cococcioni, M., and S. de Gironcoli, 2005, " Linear response approach to the calculation of the effective interaction parameters in the (Equation presented) method," Phys. Rev. B 71, 035105. PRBMDO 1098-0121 10.1103/PhysRevB.71.035105
-
(2005)
Phys. Rev. B
, vol.71
, pp. 035105
-
-
Cococcioni, M.1
De Gironcoli, S.2
-
47
-
-
41549157663
-
Fractional charge perspective on the band gap in density-functional theory
-
Cohen, A.J., P. Mori-Sánchez, and W. Yang, 2008 a, " Fractional charge perspective on the band gap in density-functional theory," Phys. Rev. B 77, 115123. PRBMDO 1098-0121 10.1103/PhysRevB.77.115123
-
(2008)
Phys. Rev. B
, vol.77
, pp. 115123
-
-
Cohen, A.J.1
Mori-Sánchez, P.2
Yang, W.3
-
48
-
-
49449097052
-
Insights into current limitations of density functional theory
-
Cohen, A.J., P. Mori-Sánchez, and W. Yang, 2008 b, " Insights into current limitations of density functional theory," Science 321, 792-794. SCIEAS 0036-8075 10.1126/science.1158722
-
(2008)
Science
, vol.321
, pp. 792-794
-
-
Cohen, A.J.1
Mori-Sánchez, P.2
Yang, W.3
-
49
-
-
0033534860
-
Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory
-
Colonna, F., and A. Savin, 1999, " Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory," J. Chem. Phys. 110, 2828-2835. JCPSA6 0021-9606 10.1063/1.478234
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2828-2835
-
-
Colonna, F.1
Savin, A.2
-
51
-
-
84940409935
-
-
(personal communication)
-
Curioni, A., 2013 (personal communication).
-
(2013)
-
-
Curioni, A.1
-
52
-
-
0000383211
-
Weighted density functional theory of inhomogeneous liquids and the freezing transition
-
Curtin, W.A., and N.W. Ashcroft, 1985, " Weighted density functional theory of inhomogeneous liquids and the freezing transition," Phys. Rev. A 32, 2909-2919. PLRAAN 0556-2791 10.1103/PhysRevA.32.2909
-
(1985)
Phys. Rev. A
, vol.32
, pp. 2909-2919
-
-
Curtin, W.A.1
Ashcroft N, W.2
-
53
-
-
0003418142
-
Letter to J.D. Hooker, 1 February 1871
-
edited by F. Darwin (John Murray, London)
-
Darwin, C., 1887, " Letter to J.D. Hooker, 1 February 1871," in The Life and Letters of Charles Darwin, Vol. 3, edited by F. Darwin (John Murray, London), p. 18.
-
(1887)
The Life and Letters of Charles Darwin
, vol.3
, pp. 18
-
-
Darwin, C.1
-
54
-
-
4243072904
-
Ground-states of constrained systems - Application to cerium impurities
-
Dederichs, P.H., S. Blügel, R. Zeller, and H. Akai, 1984, " Ground-states of constrained systems-application to cerium impurities," Phys. Rev. Lett. 53, 2512-2515. PRLTAO 0031-9007 10.1103/PhysRevLett.53.2512
-
(1984)
Phys. Rev. Lett.
, vol.53
, pp. 2512-2515
-
-
Dederichs, P.H.1
Blügel, S.2
Zeller, R.3
Akai, H.4
-
55
-
-
84870618247
-
Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo
-
Delle Site, L., L.M. Ghiringhelli, and D.M. Ceperley, 2013, " Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo," Int. J. Quantum Chem. 113, 155-160. IJQCB2 0020-7608 10.1002/qua.24321
-
(2013)
Int. J. Quantum Chem.
, vol.113
, pp. 155-160
-
-
Delle Site, L.1
Ghiringhelli L, M.2
Ceperley D, M.3
-
56
-
-
3242718844
-
Van der Waals density functional for general geometries
-
Dion, M., H. Rydberg, E Schröder, D.C. Langreth, and B.I. Lundqvist, 2004, " Van der Waals density functional for general geometries," Phys. Rev. Lett. 92, 246401. PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth D, C.4
Lundqvist B, I.5
-
57
-
-
0001629861
-
Quantum mechanics of many-electron systems
-
Dirac, P.A.M., 1929 a, " Quantum mechanics of many-electron systems," Proc. R. Soc. A 123, 714-733. PRLAAZ 1364-5021 10.1098/rspa.1929.0094
-
(1929)
Proc. R. Soc. A
, vol.123
, pp. 714-733
-
-
Dirac, P.A.M.1
-
58
-
-
84913347834
-
The basis of statistical quantum mechanics
-
Dirac, P.A.M., 1929 b, " The basis of statistical quantum mechanics," Math. Proc. Cambridge Philos. Soc. 25, 62-66. 10.1017/S0305004100018570 MPCPCO 0305-0041
-
(1929)
Math. Proc. Cambridge Philos. Soc.
, vol.25
, pp. 62-66
-
-
Dirac, P.A.M.1
-
59
-
-
84959186380
-
Note on exchange phenomena in the Thomas atom
-
Dirac, P.A.M., 1930 a, " Note on exchange phenomena in the Thomas atom," Math. Proc. Cambridge Philos. Soc. 26, 376-385. 10.1017/S0305004100016108 MPCPCO 0305-0041
-
(1930)
Math. Proc. Cambridge Philos. Soc.
, vol.26
, pp. 376-385
-
-
Dirac, P.A.M.1
-
60
-
-
34548741287
-
On the annihilation of electrons and protons
-
Dirac, P.A.M., 1930 b, " On the annihilation of electrons and protons," Math. Proc. Cambridge Philos. Soc. 26, 361-375. 10.1017/S0305004100016091 MPCPCO 0305-0041
-
(1930)
Math. Proc. Cambridge Philos. Soc.
, vol.26
, pp. 361-375
-
-
Dirac, P.A.M.1
-
61
-
-
84900438300
-
Many-body van der Waals interactions in molecules and condensed matter
-
DiStasio, Jr., R.A., V.V. Gobre, and A. Tkatchenko, 2014, " Many-body van der Waals interactions in molecules and condensed matter," J. Phys. Condens. Matter 26, 213202. JCOMEL 0953-8984 10.1088/0953-8984/26/21/213202
-
(2014)
J. Phys. Condens. Matter
, vol.26
, pp. 213202
-
-
DiStasio, R.A.1
Gobre, V.2
Tkatchenko, A.3
-
62
-
-
0000352612
-
Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional
-
Dobson, J.F., and B.P. Dinte, 1996, " Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional," Phys. Rev. Lett. 76, 1780-1783. PRLTAO 0031-9007 10.1103/PhysRevLett.76.1780
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 1780-1783
-
-
Dobson, J.F.1
Dinte B, P.2
-
63
-
-
84856935244
-
Calculation of dispersion energies
-
Dobson, J.F., and T. Gould, 2012, " Calculation of dispersion energies," J. Phys. Condens. Matter 24, 073201. JCOMEL 0953-8984 10.1088/0953-8984/24/7/073201
-
(2012)
J. Phys. Condens. Matter
, vol.24
, pp. 073201
-
-
Dobson, J.F.1
Gould, T.2
-
64
-
-
0001401905
-
Successful test of a seamless van der Waals density functional
-
Dobson, J.F., and J. Wang, 1999, " Successful test of a seamless van der Waals density functional," Phys. Rev. Lett. 82, 2123-2126. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2123
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2123-2126
-
-
Dobson, J.F.1
Wang, J.2
-
66
-
-
70350735957
-
Toward ab initio density functional theory for nuclei
-
Drut, J.E., R.J. Furnstahl, and L. Platter, 2010, " Toward ab initio density functional theory for nuclei," Prog. Part. Nucl. Phys. 64, 120-168. PPNPDB 0146-6410 10.1016/j.ppnp.2009.09.001
-
(2010)
Prog. Part. Nucl. Phys.
, vol.64
, pp. 120-168
-
-
Drut, J.E.1
Furnstahl R, J.2
Platter, L.3
-
67
-
-
79961114675
-
Exact-exchange density functional theory for neutron drops
-
Drut, J.E., and L. Platter, 2011, " Exact-exchange density functional theory for neutron drops," Phys. Rev. C 84, 014318. PRVCAN 0556-2813 10.1103/PhysRevC.84.014318
-
(2011)
Phys. Rev. C
, vol.84
, pp. 014318
-
-
Drut, J.E.1
Platter, L.2
-
68
-
-
0001202687
-
First-row diatomic molecules and local density models
-
Dunlap, B.I., J.W.D. Connolly, and J.R. Sabin, 1979 a, " First-row diatomic molecules and local density models," J. Chem. Phys. 71, 4993-4999. JCPSA6 0021-9606 10.1063/1.438313
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 4993-4999
-
-
Dunlap, B.I.1
Connolly J, W.D.2
Sabin J, R.3
-
69
-
-
36749106524
-
Some approximations in applications of (Equation presented) theory
-
Dunlap, B.I., J.W.D. Connolly, and J.R. Sabin, 1979 b, " Some approximations in applications of (Equation presented) theory," J. Chem. Phys. 71, 3396-3402. JCPSA6 0021-9606 10.1063/1.438728
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 3396-3402
-
-
Dunlap, B.I.1
Connolly J, W.D.2
Sabin J, R.3
-
70
-
-
84880630343
-
Adiabatische Invarianten und Quantentheorie
-
Ehrenfest, P., 1916, " Adiabatische Invarianten und Quantentheorie," Ann. Phys. (Leipzig) 356, 327-352. ANPYA2 0003-3804 10.1002/andp.19163561905
-
(1916)
Ann. Phys. (Leipzig)
, vol.356
, pp. 327-352
-
-
Ehrenfest, P.1
-
71
-
-
34250930798
-
Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik
-
Ehrenfest, P., 1927, " Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik," Z. Phys. 45, 455-457. ZEPYAA 0044-3328 10.1007/BF01329203
-
(1927)
Z. Phys.
, vol.45
, pp. 455-457
-
-
Ehrenfest, P.1
-
72
-
-
84862993103
-
The limits of the nuclear landscape
-
Erler, J., N. Birge, M. Kortelainen, W. Nazarewicz, E. Olsen, A.M. Perhac, and M. Stoitsov, 2012, " The limits of the nuclear landscape," Nature (London) 486, 509-512. NATUAS 0028-0836 10.1038/nature11188
-
(2012)
Nature (London)
, vol.486
, pp. 509-512
-
-
Erler, J.1
Birge, N.2
Kortelainen, M.3
Nazarewicz, W.4
Olsen, E.5
Perhac A, M.6
Stoitsov, M.7
-
73
-
-
0030582805
-
Construction of the adiabatic connection
-
Ernzerhof, M., 1996, " Construction of the adiabatic connection," Chem. Phys. Lett. 263, 499-506. CHPLBC 0009-2614 10.1016/S0009-2614(96)01225-0
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 499-506
-
-
Ernzerhof, M.1
-
74
-
-
84855574249
-
Electron correlation methods based on the random phase approximation
-
Eshuis, H., J.E. Bates, and F. Furche, 2012, " Electron correlation methods based on the random phase approximation," Theor. Chem. Acc. 131, 1084. TCACFW 1432-881X 10.1007/s00214-011-1084-8
-
(2012)
Theor. Chem. Acc.
, vol.131
, pp. 1084
-
-
Eshuis, H.1
Bates J, E.2
Furche, F.3
-
75
-
-
0018446914
-
The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids
-
Evans, R., 1979, " The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids," Adv. Phys. 28, 143-200. ADPHAH 0001-8732 10.1080/00018737900101365
-
(1979)
Adv. Phys.
, vol.28
, pp. 143-200
-
-
Evans, R.1
-
76
-
-
0002245425
-
Density functionals in the theory of nonuniform fluids
-
edited by D. Henderson (Marcel Dekker, New York), pp.
-
Evans, R., 1992, " Density functionals in the theory of nonuniform fluids," in Fundamentals of Inhomogeneous Liquids, edited by D. Henderson (Marcel Dekker, New York), pp. 85-175.
-
(1992)
Fundamentals of Inhomogeneous Liquids
, pp. 85-175
-
-
Evans, R.1
-
78
-
-
0001473913
-
Un metodo statistico per la determinazione di alcune prioprietà dell'atomo
-
Fermi, E., 1927, " Un metodo statistico per la determinazione di alcune prioprietà dell'atomo," Rend. Accad. Naz. Lincei 6, 602-607. AANLAW 0001-4435
-
(1927)
Rend. Accad. Naz. Lincei
, vol.6
, pp. 602-607
-
-
Fermi, E.1
-
79
-
-
33846238566
-
Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente
-
Fermi, E., 1928, " Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente," Z. Phys. 48, 73-79. ZEPYAA 0044-3328 10.1007/BF01351576
-
(1928)
Z. Phys.
, vol.48
, pp. 73-79
-
-
Fermi, E.1
-
80
-
-
34547564932
-
Forces in molecules
-
Feynman, R.P., 1939, " Forces in molecules," Phys. Rev. 56, 340-343. PHRVAO 0031-899X 10.1103/PhysRev.56.340
-
(1939)
Phys. Rev.
, vol.56
, pp. 340-343
-
-
Feynman, R.P.1
-
81
-
-
34250926854
-
Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems
-
Fock, V., 1930, " Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems," Z. Phys. 61, 126-148. ZEPYAA 0044-3328 10.1007/BF01340294
-
(1930)
Z. Phys.
, vol.61
, pp. 126-148
-
-
Fock, V.1
-
82
-
-
36849104018
-
Floating spherical Gaussian orbital model of molecular structure
-
Frost, A.A., 1967, " Floating spherical Gaussian orbital model of molecular structure," J. Chem. Phys. 47, 3707-3713. JCPSA6 0021-9606 10.1063/1.1701524
-
(1967)
J. Chem. Phys.
, vol.47
, pp. 3707-3713
-
-
Frost, A.A.1
-
83
-
-
31544458461
-
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
-
Furche, F., and J.P. Perdew, 2006, " The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry," J. Chem. Phys. 124, 044103. JCPSA6 0021-9606 10.1063/1.2162161
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 044103
-
-
Furche, F.1
Perdew J, P.2
-
84
-
-
0000236776
-
Über eine Approximation des Hartree-Fock'schen Potentials durch eine universelle Potentialfunktion
-
Gáspár, R., 1954, " Über eine Approximation des Hartree-Fock'schen Potentials durch eine universelle Potentialfunktion," Acta Phys. Hung. 3, 263-286. APHUE2 0231-4428 10.1007/BF03156228
-
(1954)
Acta Phys. Hung.
, vol.3
, pp. 263-286
-
-
Gáspár, R.1
-
85
-
-
0030528685
-
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
-
Georges, A., G. Kotliar, W. Krauth, and M.J. Rozenberg, 1996, " Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions," Rev. Mod. Phys. 68, 13-125. RMPHAT 0034-6861 10.1103/RevModPhys.68.13
-
(1996)
Rev. Mod. Phys.
, vol.68
, pp. 13-125
-
-
Georges, A.1
Kotliar, G.2
Krauth, W.3
Rozenberg M, J.4
-
86
-
-
84874526997
-
Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems
-
Giesbertz, K.J.H., R. van Leeuwen, and U. von Barth, 2013, " Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems," Phys. Rev. A 87, 022514. PLRAAN 1050-2947 10.1103/PhysRevA.87.022514
-
(2013)
Phys. Rev. A
, vol.87
, pp. 022514
-
-
Giesbertz, K.J.H.1
Van Leeuwen, R.2
Von Barth, U.3
-
87
-
-
0000630643
-
Hohenberg-Kohn theorem for nonlocal external potentials
-
Gilbert, T.L., 1975, " Hohenberg-Kohn theorem for nonlocal external potentials," Phys. Rev. B 12, 2111-2120. PLRBAQ 0556-2805 10.1103/PhysRevB.12.2111
-
(1975)
Phys. Rev. B
, vol.12
, pp. 2111-2120
-
-
Gilbert, T.L.1
-
88
-
-
0001539223
-
Obituary: Density functional theory (1927-1993)
-
Gill, P.M.W., 2001, " Obituary: density functional theory (1927-1993)," Aust. J. Chem. 54, 661-662. AJCHAS 0004-9425 10.1071/CH02049
-
(2001)
Aust. J. Chem.
, vol.54
, pp. 661-662
-
-
Gill, P.M.W.1
-
89
-
-
84990673642
-
An investigation of the performance of a hybrid of Hartree-Fock and density functional theory
-
Issue, pp.
-
Gill, P.M.W., B.G. Johnson, J.A. Pople, and M.J. Frisch, 1992, " An investigation of the performance of a hybrid of Hartree-Fock and density functional theory," Int. J. Quantum Chem., Quantum Chem. Symp., Vol. 44, Issue S26, pp. 319-331. IJQSDI 0161-3642 10.1002/qua.560440828
-
(1992)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.44
, Issue.S26
, pp. 319-331
-
-
Gill, P.M.W.1
Johnson B, G.2
Pople J, A.3
Frisch M, J.4
-
90
-
-
70349931681
-
Density-functional theory for strongly interacting electrons
-
Gori-Giorgi, P., M. Seidl, and G. Vignale, 2009, " Density-functional theory for strongly interacting electrons," Phys. Rev. Lett. 103, 166402. PRLTAO 0031-9007 10.1103/PhysRevLett.103.166402
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 166402
-
-
Gori-Giorgi, P.1
Seidl, M.2
Vignale, G.3
-
91
-
-
0000857501
-
Hybrid schemes combining the Hartree-Fock method and density-functional theory: Underlying formalism and properties of correlation functionals
-
Görling, A., and M. Levy, 1997, " Hybrid schemes combining the Hartree-Fock method and density-functional theory: Underlying formalism and properties of correlation functionals," J. Chem. Phys. 106, 2675-2680. JCPSA6 0021-9606 10.1063/1.473369
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 2675-2680
-
-
Görling, A.1
Levy, M.2
-
92
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
Grimme, S., 2006, " Semiempirical GGA-type density functional constructed with a long-range dispersion correction," J. Comput. Chem. 27, 1787-1799. JCCHDD 0192-8651 10.1002/jcc.20495
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
93
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
Grimme, S., J. Antony, S. Ehrlich, and H. Krieg, 2010, " A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu," J. Chem. Phys. 132, 154104. JCPSA6 0021-9606 10.1063/1.3382344
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
94
-
-
20844432764
-
An improved density matrix functional by physically motivated repulsive corrections
-
Gritsenko, O., K. Pernal, and E.J. Baerends, 2005, " An improved density matrix functional by physically motivated repulsive corrections," J. Chem. Phys. 122, 204102. JCPSA6 0021-9606 10.1063/1.1906203
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 204102
-
-
Gritsenko, O.1
Pernal, K.2
Baerends E, J.3
-
95
-
-
0001668460
-
Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules (Equation presented), (Equation presented), (Equation presented)
-
Gritsenko, O.V., P.R.T. Schipper, and E.J. Baerends, 1997, " Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules (Equation presented), (Equation presented), (Equation presented)," J. Chem. Phys. 107, 5007-5015. JCPSA6 0021-9606 10.1063/1.474864
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 5007-5015
-
-
Gritsenko, O.V.1
Schipper P, R.T.2
Baerends E, J.3
-
96
-
-
43449130729
-
Ettore Majorana's forgotten publication on the Thomas-Fermi model
-
Guerra, F., and N. Robotti, 2008, " Ettore Majorana's forgotten publication on the Thomas-Fermi model," Phys. Perspect. 10, 56-76. 10.1007/s00016-007-0340-8
-
(2008)
Phys. Perspect.
, vol.10
, pp. 56-76
-
-
Guerra, F.1
Robotti, N.2
-
97
-
-
33744579730
-
Muffin-tin orbitals and the total energy of atomic clusters
-
Gunnarsson, O., J. Harris, and R.O. Jones, 1977, " Muffin-tin orbitals and the total energy of atomic clusters," Phys. Rev. B 15, 3027-3038. PLRBAQ 0556-2805 10.1103/PhysRevB.15.3027
-
(1977)
Phys. Rev. B
, vol.15
, pp. 3027-3038
-
-
Gunnarsson, O.1
Harris, J.2
Jones R, O.3
-
98
-
-
84987111911
-
Spin-density functional formalism for quantum-mechanical calculations - Test on diatomic molecules with an efficient numerical method
-
Gunnarsson, O., and P. Johansson, 1976, " Spin-density functional formalism for quantum-mechanical calculations-Test on diatomic molecules with an efficient numerical method," Int. J. Quantum Chem. 10, 307-323. IJQCB2 0020-7608 10.1002/qua.560100210
-
(1976)
Int. J. Quantum Chem.
, vol.10
, pp. 307-323
-
-
Gunnarsson, O.1
Johansson, P.2
-
99
-
-
84957124445
-
Density functional calculations for atoms, molecules, and clusters
-
Gunnarsson, O., and R.O. Jones, 1980, " Density functional calculations for atoms, molecules, and clusters," Phys. Scr. 21, 394-401. PHSTBO 0031-8949 10.1088/0031-8949/21/3-4/027
-
(1980)
Phys. Scr.
, vol.21
, pp. 394-401
-
-
Gunnarsson, O.1
Jones R, O.2
-
100
-
-
0019478356
-
Self-interaction corrections in the density functional formalism
-
Gunnarsson, O., and R.O. Jones, 1981, " Self-interaction corrections in the density functional formalism," Solid State Commun. 37, 249-252. SSCOA4 0038-1098 10.1016/0038-1098(81)91023-1
-
(1981)
Solid State Commun.
, vol.37
, pp. 249-252
-
-
Gunnarsson, O.1
Jones R, O.2
-
101
-
-
0000298616
-
Total energy differences - Sources of error in local-density approximations
-
Gunnarsson, O., and R.O. Jones, 1985, " Total energy differences-sources of error in local-density approximations," Phys. Rev. B 31, 7588-7602. PRBMDO 0163-1829 10.1103/PhysRevB.31.7588
-
(1985)
Phys. Rev. B
, vol.31
, pp. 7588-7602
-
-
Gunnarsson, O.1
Jones R, O.2
-
102
-
-
33646621026
-
Descriptions of exchange and correlation effects in inhomogeneous electron systems
-
Gunnarsson, O., M. Jonson, and B.I. Lundqvist, 1979, " Descriptions of exchange and correlation effects in inhomogeneous electron systems," Phys. Rev. B 20, 3136-3164. PRBMDO 0163-1829 10.1103/PhysRevB.20.3136
-
(1979)
Phys. Rev. B
, vol.20
, pp. 3136-3164
-
-
Gunnarsson, O.1
Jonson, M.2
Lundqvist B, I.3
-
103
-
-
25544474582
-
Exchange and correlation in atoms, molecules, and solids by spin-density functional formalism
-
Gunnarsson, O., and B.I. Lundqvist, 1976, " Exchange and correlation in atoms, molecules, and solids by spin-density functional formalism," Phys. Rev. B 13, 4274-4298. PLRBAQ 0556-2805 10.1103/PhysRevB.13.4274
-
(1976)
Phys. Rev. B
, vol.13
, pp. 4274-4298
-
-
Gunnarsson, O.1
Lundqvist B, I.2
-
104
-
-
34250917209
-
Das Verhalten von Atomen im magnetischen Drehfeld
-
Güttinger, P., 1931, " Das Verhalten von Atomen im magnetischen Drehfeld," Z. Phys. 73, 169-184. ZEPYAA 0044-3328 10.1007/BF01351211
-
(1931)
Z. Phys.
, vol.73
, pp. 169-184
-
-
Güttinger, P.1
-
105
-
-
84940409936
-
-
Abstract, 223rd National Meeting of the American Chemical Society, Orlando, FL
-
Handy, N.C., 2002, " Understanding electron correlation," Abstract, 223rd National Meeting of the American Chemical Society, Orlando, FL.
-
(2002)
Understanding Electron Correlation
-
-
Handy, N.C.1
-
106
-
-
67449124350
-
The importance of Colle-Salvetti for computational density functional theory
-
Handy, N.C., 2009, " The importance of Colle-Salvetti for computational density functional theory," Theor. Chem. Acc. 123, 165-169. TCACFW 1432-881X 10.1007/s00214-009-0522-3
-
(2009)
Theor. Chem. Acc.
, vol.123
, pp. 165-169
-
-
Handy, N.C.1
-
107
-
-
0000103835
-
Orthonormal orbitals for the representation of an arbitrary density
-
Harriman, J.E., 1981, " Orthonormal orbitals for the representation of an arbitrary density," Phys. Rev. A 24, 680-682. PLRAAN 0556-2791 10.1103/PhysRevA.24.680
-
(1981)
Phys. Rev. A
, vol.24
, pp. 680-682
-
-
Harriman, J.E.1
-
108
-
-
0000665709
-
Adiabatic-connection approach to Kohn-Sham theory
-
Harris, J., 1984, " Adiabatic-connection approach to Kohn-Sham theory," Phys. Rev. A 29, 1648-1659. PLRAAN 0556-2791 10.1103/PhysRevA.29.1648
-
(1984)
Phys. Rev. A
, vol.29
, pp. 1648-1659
-
-
Harris, J.1
-
109
-
-
0000780089
-
Simplified method for calculating the energy of weakly interacting fragments
-
Harris, J., 1985, " Simplified method for calculating the energy of weakly interacting fragments," Phys. Rev. B 31, 1770-1779. PRBMDO 0163-1829 10.1103/PhysRevB.31.1770
-
(1985)
Phys. Rev. B
, vol.31
, pp. 1770-1779
-
-
Harris, J.1
-
110
-
-
0001293880
-
Surface energy of a bounded electron gas
-
Harris, J., and R.O. Jones, 1974, " Surface energy of a bounded electron gas," J. Phys. F 4, 1170-1186. JPFMAT 0305-4608 10.1088/0305-4608/4/8/013
-
(1974)
J. Phys. F
, vol.4
, pp. 1170-1186
-
-
Harris, J.1
Jones R, O.2
-
111
-
-
4043126279
-
Bonding trends in the group-IV A dimers (Equation presented)
-
Harris, J., and R.O. Jones, 1979 a, " Bonding trends in the group-IV A dimers (Equation presented)," Phys. Rev. A 19, 1813-1818. PLRAAN 0556-2791 10.1103/PhysRevA.19.1813
-
(1979)
Phys. Rev. A
, vol.19
, pp. 1813-1818
-
-
Harris, J.1
Jones R, O.2
-
112
-
-
0000311282
-
Density functional theory and molecular binding. 3. Iron-series dimers
-
Harris, J., and R.O. Jones, 1979 b, " Density functional theory and molecular binding. 3. Iron-series dimers," J. Chem. Phys. 70, 830-841. JCPSA6 0021-9606 10.1063/1.437516
-
(1979)
J. Chem. Phys.
, vol.70
, pp. 830-841
-
-
Harris, J.1
Jones R, O.2
-
113
-
-
84956767824
-
The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods
-
Hartree, D.R., 1928 a, " The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods," Math. Proc. Cambridge Philos. Soc. 24, 89-110. 10.1017/S0305004100011919 MPCPCO 0305-0041
-
(1928)
Math. Proc. Cambridge Philos. Soc.
, vol.24
, pp. 89-110
-
-
Hartree, D.R.1
-
114
-
-
84932819436
-
The wave mechanics of an atom with a non-Coulomb central field. Part II. Some results and discussion
-
Hartree, D.R., 1928 b, " The wave mechanics of an atom with a non-Coulomb central field. Part II. Some results and discussion," Math. Proc. Cambridge Philos. Soc. 24, 111-132. 10.1017/S0305004100011920 MPCPCO 0305-0041
-
(1928)
Math. Proc. Cambridge Philos. Soc.
, vol.24
, pp. 111-132
-
-
Hartree, D.R.1
-
115
-
-
84894268077
-
Density functional theory in the solid state
-
Hasnip, P.J., K. Refson, M.I.J. Probert, J.R. Yates, S.J. Clark, and C.J. Pickard, 2014, " Density functional theory in the solid state," Phil. Trans. R. Soc. A 372, 20130270. PTRMAD 1364-503X 10.1098/rsta.2013.0270
-
(2014)
Phil. Trans. R. Soc. A
, vol.372
, pp. 20130270
-
-
Hasnip, P.J.1
Refson, K.2
Probert M, I.J.3
Yates J, R.4
Clark S, J.5
Pickard C, J.6
-
116
-
-
0001125861
-
Time-dependent Hellmann-Feynman theorems
-
Hayes, E.F., and R.G. Parr, 1965, " Time-dependent Hellmann-Feynman theorems," J. Chem. Phys. 43, 1831-1832. JCPSA6 0021-9606 10.1063/1.1697020
-
(1965)
J. Chem. Phys.
, vol.43
, pp. 1831-1832
-
-
Hayes, E.F.1
Parr R, G.2
-
117
-
-
3042989856
-
A molecular theory for the solid-liquid interface
-
Haymet, A.D.J., and D.W. Oxtoby, 1981, " A molecular theory for the solid-liquid interface," J. Chem. Phys. 74, 2559-2565. JCPSA6 0021-9606 10.1063/1.441326
-
(1981)
J. Chem. Phys.
, vol.74
, pp. 2559-2565
-
-
Haymet, A.D.J.1
Oxtoby D, W.2
-
118
-
-
7444220360
-
Self-consistent molecular Hartree-Fock-Slater calculations IV. Electron densities, spectroscopic constants, and proton affinities of some small molecules
-
Heijser, W., A.T. van Kessel, and E.J. Baerends, 1976, " Self-consistent molecular Hartree-Fock-Slater calculations IV. Electron densities, spectroscopic constants, and proton affinities of some small molecules," Chem. Phys. 16, 371-379. CMPHC2 0301-0104 10.1016/0301-0104(76)80083-3
-
(1976)
Chem. Phys.
, vol.16
, pp. 371-379
-
-
Heijser, W.1
Van Kessel A, T.2
Baerends E, J.3
-
119
-
-
84940392953
-
-
(Equation presented) Newsletter, Ab initio (from Electronic Structure), Calculations of Complex Processes in Materials, []
-
Heine, V., 2002, " European collaboration in ab-initio computer simulations," (Equation presented) Newsletter, Ab initio (from Electronic Structure), Calculations of Complex Processes in Materials 50, 7-19 [http://www.psi-k.net/download/newsletters/newsletter-50.pdf].
-
(2002)
European Collaboration in Ab-initio Computer Simulations
, vol.50
, pp. 7-19
-
-
Heine, V.1
-
120
-
-
34250917852
-
Zur Rolle der kinetischen Energie für die zwischenatomaren Kräfte
-
Hellmann, H., 1933, " Zur Rolle der kinetischen Energie für die zwischenatomaren Kräfte," Z. Phys. 85, 180-190. ZEPYAA 0044-3328 10.1007/BF01342053
-
(1933)
Z. Phys.
, vol.85
, pp. 180-190
-
-
Hellmann, H.1
-
121
-
-
0003996281
-
-
(Deuticke, Leipzig, Wien), Chap. 8
-
Hellmann, H., 1937, Einführung in die Quantenchemie (Deuticke, Leipzig, Wien), Chap. 8.
-
(1937)
Einführung in Die Quantenchemie
-
-
Hellmann, H.1
-
122
-
-
0014491693
-
Improved statistical exchange approximation for inhomogeneous many-electron systems
-
Herman, F., J.P. Van Dyke, and I.B. Ortenburger, 1969, " Improved statistical exchange approximation for inhomogeneous many-electron systems," Phys. Rev. Lett. 22, 807-811. PRLTAO 0031-9007 10.1103/PhysRevLett.22.807
-
(1969)
Phys. Rev. Lett.
, vol.22
, pp. 807-811
-
-
Herman, F.1
Van Dyke J, P.2
Ortenburger, B.3
-
123
-
-
0037799714
-
Hybrid functionals based on a screened Coulomb potential
-
Heyd, J., G.E. Scuseria, and M. Ernzerhof, 2003, " Hybrid functionals based on a screened Coulomb potential," J. Chem. Phys. 118, 8207-8215. JCPSA6 0021-9606 10.1063/1.1564060
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8207-8215
-
-
Heyd, J.1
Scuseria G, E.2
Ernzerhof, M.3
-
124
-
-
84940409937
-
-
(personal communication)
-
Hoffmann, R., 1977 (personal communication).
-
(1977)
-
-
Hoffmann, R.1
-
125
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P., and W. Kohn, 1964, " Inhomogeneous Electron Gas," Phys. Rev. B 136, B864-B871. PRBMDO 1098-0121 10.1103/PhysRev.136.B864
-
(1964)
Phys. Rev. B
, vol.136
, pp. B864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
126
-
-
0000433234
-
The electrostatic calculation of molecular energies. I. Methods of calculating molecular energies
-
Hurley, A.C., 1954 a, " The electrostatic calculation of molecular energies. I. Methods of calculating molecular energies," Proc. R. Soc. A 226, 170-178. PRLAAZ 1364-5021 10.1098/rspa.1954.0246
-
(1954)
Proc. R. Soc. A
, vol.226
, pp. 170-178
-
-
Hurley, A.C.1
-
127
-
-
0000464628
-
The electrostatic calculation of molecular energies. II. Approximate wave functions and the electrostatic method
-
Hurley, A.C., 1954 b, " The electrostatic calculation of molecular energies. II. Approximate wave functions and the electrostatic method," Proc. R. Soc. A 226, 179-192. PRLAAZ 1364-5021 10.1098/rspa.1954.0247
-
(1954)
Proc. R. Soc. A
, vol.226
, pp. 179-192
-
-
Hurley, A.C.1
-
128
-
-
0000433234
-
The electrostatic calculation of molecular energies. III. The binding energies of saturated molecules
-
Hurley, A.C., 1954 c, " The electrostatic calculation of molecular energies. III. The binding energies of saturated molecules," Proc. R. Soc. A 226, 193-205. PRLAAZ 1364-5021 10.1098/rspa.1954.0248
-
(1954)
Proc. R. Soc. A
, vol.226
, pp. 193-205
-
-
Hurley, A.C.1
-
129
-
-
0000857055
-
Metal-insulator transitions
-
Imada, M., A. Fujimori, and Y. Tokura, 1998, " Metal-insulator transitions," Rev. Mod. Phys. 70, 1039-1263. RMPHAT 0034-6861 10.1103/RevModPhys.70.1039
-
(1998)
Rev. Mod. Phys.
, vol.70
, pp. 1039-1263
-
-
Imada, M.1
Fujimori, A.2
Tokura, Y.3
-
130
-
-
84872014575
-
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
-
Isegawa, M., R. Peverati, and D.G. Truhlar, 2012, " Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies," J. Chem. Phys. 137, 244104. JCPSA6 0021-9606 10.1063/1.4769078
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 244104
-
-
Isegawa, M.1
Peverati, R.2
Truhlar D, G.3
-
131
-
-
0000102988
-
Preliminary results on the performance of a family of density functional methods
-
Johnson, B.G., P.M.W. Gill, and J.A. Pople, 1992, " Preliminary results on the performance of a family of density functional methods," J. Chem. Phys. 97, 7846-7848. JCPSA6 0021-9606 10.1063/1.463975
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 7846-7848
-
-
Johnson, B.G.1
Gill P, M.W.2
Pople J, A.3
-
132
-
-
16444375810
-
The performance of a family of density functional methods
-
Johnson, B.G., P.M.W. Gill, and J.A. Pople, 1993, " The performance of a family of density functional methods," J. Chem. Phys. 98, 5612-5626. JCPSA6 0021-9606 10.1063/1.464906
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5612-5626
-
-
Johnson, B.G.1
Gill P, M.W.2
Pople J, A.3
-
133
-
-
0000851293
-
Generalized van der Waals theory. 6. Application to adsorption
-
Johnson, M., and S. Nordholm, 1981, " Generalized van der Waals theory. 6. Application to adsorption," J. Chem. Phys. 75, 1953-1957. JCPSA6 0021-9606 10.1063/1.442220
-
(1981)
J. Chem. Phys.
, vol.75
, pp. 1953-1957
-
-
Johnson, M.1
Nordholm, S.2
-
134
-
-
0000327514
-
Molecular bonding in group IIA dimers (Equation presented)
-
Jones, R.O., 1979, " Molecular bonding in group IIA dimers (Equation presented)," J. Chem. Phys. 71, 1300-1308. JCPSA6 0021-9606 10.1063/1.438430
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 1300-1308
-
-
Jones, R.O.1
-
135
-
-
36749119548
-
Density functional calculations for low-lying states of (Equation presented)
-
Jones, R.O., 1983, " Density functional calculations for low-lying states of (Equation presented)," J. Chem. Phys. 79, 1885-1890. JCPSA6 0021-9606 10.1063/1.445965
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 1885-1890
-
-
Jones, R.O.1
-
136
-
-
84940373586
-
Das Dichtefunktional - Die Methode zur Berechnung von Bindungseigenschaften?
-
Jones, R.O., 1984 a, " Das Dichtefunktional-die Methode zur Berechnung von Bindungseigenschaften?," Phys. Bl. 40, 149-152. PHBLAG 0031-9279 10.1002/phbl.19840400607
-
(1984)
Phys. Bl.
, vol.40
, pp. 149-152
-
-
Jones, R.O.1
-
137
-
-
35949015333
-
Density functional calculations for ozone - Striking results for an important molecule
-
Jones, R.O., 1984 b, " Density functional calculations for ozone-striking results for an important molecule," Phys. Rev. Lett. 52, 2002-2005. PRLTAO 0031-9007 10.1103/PhysRevLett.52.2002
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 2002-2005
-
-
Jones, R.O.1
-
138
-
-
0013663977
-
Energy surfaces of low-lying states of (Equation presented) and (Equation presented)
-
Jones, R.O., 1985, " Energy surfaces of low-lying states of (Equation presented) and (Equation presented)," J. Chem. Phys. 82, 325-332. JCPSA6 0021-9606 10.1063/1.448804
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 325-332
-
-
Jones, R.O.1
-
139
-
-
33748235253
-
Molecular structures from density functional calculations with simulated annealing
-
Jones, R.O., 1991, " Molecular structures from density functional calculations with simulated annealing," Angew. Chem., Int. Ed. Engl. 30, 630-640. ACIEAY 0570-0833 10.1002/anie.199106301
-
(1991)
Angew. Chem., Int. Ed. Engl.
, vol.30
, pp. 630-640
-
-
Jones, R.O.1
-
140
-
-
84926466924
-
Density Functional Theory: A Personal View
-
edited by A. Avella and F. Mancini (Springer, Berlin/Heidelberg), Chap. 1, pp. [DOI:]
-
Jones, R.O., 2012, " Density Functional Theory: A Personal View," in Strongly Correlated Systems. Theoretical Methods, edited by A. Avella and F. Mancini (Springer, Berlin/Heidelberg), Chap. 1, pp. 1-28 [DOI: 10.1007/978-3-642-21831-6-1].
-
(2012)
Strongly Correlated Systems. Theoretical Methods
, pp. 1-28
-
-
Jones, R.O.1
-
141
-
-
51149210200
-
The density functional formalism, its applications and prospects
-
Jones, R.O., and O. Gunnarsson, 1989, " The density functional formalism, its applications and prospects," Rev. Mod. Phys. 61, 689-746. RMPHAT 0034-6861 10.1103/RevModPhys.61.689
-
(1989)
Rev. Mod. Phys.
, vol.61
, pp. 689-746
-
-
Jones, R.O.1
Gunnarsson, O.2
-
142
-
-
0000732442
-
Structure of phosphorus clusters using simulated annealing - (Equation presented) to (Equation presented)
-
Jones, R.O., and D. Hohl, 1990, " Structure of phosphorus clusters using simulated annealing-(Equation presented) to (Equation presented)," J. Chem. Phys. 92, 6710-6721. JCPSA6 0021-9606 10.1063/1.458306
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 6710-6721
-
-
Jones, R.O.1
Hohl, D.2
-
143
-
-
84855842287
-
Constrained Density Functional Theory
-
Kaduk, B., T. Kowalczyk, and T. Van Voorhis, 2012, " Constrained Density Functional Theory," Chem. Rev. 112, 321-370. CHREAY 0009-2665 10.1021/cr200148b
-
(2012)
Chem. Rev.
, vol.112
, pp. 321-370
-
-
Kaduk, B.1
Kowalczyk, T.2
Van Voorhis, T.3
-
144
-
-
84915810026
-
Simulation of crystallization in (Equation presented): A memory effect in the canonical phase-change material
-
Kalikka, J., J. Akola, and R.O. Jones, 2014, " Simulation of crystallization in (Equation presented): A memory effect in the canonical phase-change material," Phys. Rev. B 90, 184109. PRBMDO 1098-0121 10.1103/PhysRevB.90.184109
-
(2014)
Phys. Rev. B
, vol.90
, pp. 184109
-
-
Kalikka, J.1
Akola, J.2
Jones R, O.3
-
145
-
-
84867776031
-
Nucleus-driven crystallization of amorphous (Equation presented): A density functional study
-
Kalikka, J., J. Akola, J. Larrucea, and R.O. Jones, 2012, " Nucleus-driven crystallization of amorphous (Equation presented): A density functional study," Phys. Rev. B 86, 144113. PRBMDO 1098-0121 10.1103/PhysRevB.86.144113
-
(2012)
Phys. Rev. B
, vol.86
, pp. 144113
-
-
Kalikka, J.1
Akola, J.2
Larrucea, J.3
Jones R, O.4
-
146
-
-
84894793862
-
Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations
-
Karasiev, V.V., T. Sjostrom, J. Dufty, and S.B. Trickey, 2014, " Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations," Phys. Rev. Lett. 112, 076403. PRLTAO 0031-9007 10.1103/PhysRevLett.112.076403
-
(2014)
Phys. Rev. Lett.
, vol.112
, pp. 076403
-
-
Karasiev, V.V.1
Sjostrom, T.2
Dufty, J.3
Trickey S, B.4
-
147
-
-
84908078173
-
Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO
-
Karasiev, V.V., T. Sjostrom, and S.B. Trickey, 2014, " Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO," Comput. Phys. Commun. 185, 3240-3249. CPHCBZ 0010-4655 10.1016/j.cpc.2014.08.023
-
(2014)
Comput. Phys. Commun.
, vol.185
, pp. 3240-3249
-
-
Karasiev, V.V.1
Sjostrom, T.2
Trickey S, B.3
-
148
-
-
84980086883
-
On the eigenfunctions of many-particle systems in quantum mechanics
-
Kato, T., 1957, " On the eigenfunctions of many-particle systems in quantum mechanics," Commun. Pure Appl. Math. 10, 151-177. CPMAMV 0010-3640 10.1002/cpa.3160100201
-
(1957)
Commun. Pure Appl. Math.
, vol.10
, pp. 151-177
-
-
Kato, T.1
-
149
-
-
84866983386
-
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
-
Klimeš, J., and A. Michaelides, 2012, " Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory," J. Chem. Phys. 137, 120901. JCPSA6 0021-9606 10.1063/1.4754130
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 120901
-
-
Klimeš, J.1
Michaelides, A.2
-
150
-
-
63149197718
-
Variations on a theme by Skyrme: A systematic study of adjustments of model parameters
-
Klüpfel, P., P.-G. Reinhard, T.J. Bürvenich, and J.A. Maruhn, 2009, " Variations on a theme by Skyrme: A systematic study of adjustments of model parameters," Phys. Rev. C 79, 034310. PRVCAN 0556-2813 10.1103/PhysRevC.79.034310
-
(2009)
Phys. Rev. C
, vol.79
, pp. 034310
-
-
Klüpfel, P.1
Reinhard, P.-G.2
Bürvenich T, J.3
Maruhn J, A.4
-
151
-
-
84940409938
-
-
edited by L.H. Bennett (U.S. Government Printing Office, Washington, D.C.)
-
Kohn, W., 1971, in Electronic Density of States. Nat. Bur. Stand. (U.S.), Spec. Publ. 323, edited by L.H. Bennett (U.S. Government Printing Office, Washington, D.C.), p. 249.
-
(1971)
Electronic Density of States. Nat. Bur. Stand. (U.S.), Spec. Publ. 323
, pp. 249
-
-
Kohn, W.1
-
152
-
-
0033235339
-
Nobel Lecture: Electronic structure of matter - Wave functions and density functionals
-
Kohn, W., 1999, " Nobel Lecture: Electronic structure of matter-wave functions and density functionals," Rev. Mod. Phys. 71, 1253-1266. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1253-1266
-
-
Kohn, W.1
-
153
-
-
36149025490
-
Solution of the Schrödinger equation in periodic lattices with an application to metallic lithium
-
Kohn, W., and N. Rostoker, 1954, " Solution of the Schrödinger equation in periodic lattices with an application to metallic lithium," Phys. Rev. 94, 1111-1120. PHRVAO 0031-899X 10.1103/PhysRev.94.1111
-
(1954)
Phys. Rev.
, vol.94
, pp. 1111-1120
-
-
Kohn, W.1
Rostoker, N.2
-
154
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W., and L.J. Sham, 1965, " Self-consistent equations including exchange and correlation effects," Phys. Rev. 140, A1133-A1138. PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. A1133-A1138
-
-
Kohn, W.1
Sham L, J.2
-
155
-
-
84904798900
-
Editorial: Reflections on fifty years of density functional theory
-
Kohn, W., and C.D. Sherrill, 2014, " Editorial: Reflections on fifty years of density functional theory," J. Chem. Phys. 140, 18A201. JCPSA6 0021-9606 10.1063/1.4870815
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 18A201
-
-
Kohn, W.1
Sherrill C, D.2
-
156
-
-
33749512386
-
On the calculation of the energy of a Bloch wave in a metal
-
Korringa, J., 1947, " On the calculation of the energy of a Bloch wave in a metal," Physica (Utrecht) 13, 392-400. PHYSAG 0031-8914 10.1016/0031-8914(47)90013-X
-
(1947)
Physica (Utrecht)
, vol.13
, pp. 392-400
-
-
Korringa, J.1
-
157
-
-
77956141789
-
Nuclear energy density optimization
-
Kortelainen, M., T. Lesinski, J. More, W. Nazarewicz, J. Sarich, N. Schunck, M.V. Stoitsov, and S. Wild, 2010, " Nuclear energy density optimization," Phys. Rev. C 82, 024313. PRVCAN 0556-2813 10.1103/PhysRevC.82.024313
-
(2010)
Phys. Rev. C
, vol.82
, pp. 024313
-
-
Kortelainen, M.1
Lesinski, T.2
More, J.3
Nazarewicz, W.4
Sarich, J.5
Schunck, N.6
Stoitsov M, V.7
Wild, S.8
-
158
-
-
1842579046
-
Strongly correlated materials: Insights from dynamical mean-field theory
-
No.
-
Kotliar, G., and D. Vollhardt, 2004, " Strongly correlated materials: Insights from dynamical mean-field theory," Phys. Today 57, No. 3, 53-59. PHTOAD 0031-9228 10.1063/1.1712502
-
(2004)
Phys. Today
, vol.57
, Issue.3
, pp. 53-59
-
-
Kotliar, G.1
Vollhardt, D.2
-
159
-
-
4243841807
-
Systematic approximations to the optimized effective potential - Application to orbital density functional theory
-
Krieger, J.B., Y. Li, and G.J. Iafrate, 1992, " Systematic approximations to the optimized effective potential-application to orbital density functional theory," Phys. Rev. A 46, 5453-5458. PLRAAN 1050-2947 10.1103/PhysRevA.46.5453
-
(1992)
Phys. Rev. A
, vol.46
, pp. 5453-5458
-
-
Krieger, J.B.1
Li, Y.2
Iafrate G, J.3
-
160
-
-
38049123534
-
Orbital-dependent density functionals: Theory and applications
-
Kümmel, S., and L. Kronik, 2008, " Orbital-dependent density functionals: Theory and applications," Rev. Mod. Phys. 80, 3-60. RMPHAT 0034-6861 10.1103/RevModPhys.80.3
-
(2008)
Rev. Mod. Phys.
, vol.80
, pp. 3-60
-
-
Kümmel, S.1
Kronik, L.2
-
161
-
-
84982347595
-
The Physical Mechanism of the Chemical Bond
-
Kutzelnigg, W., 1973, " The Physical Mechanism of the Chemical Bond," Angew. Chem., Int. Ed. Engl. 12, 546-562. ACIEAY 0570-0833 10.1002/anie.197305461
-
(1973)
Angew. Chem., Int. Ed. Engl.
, vol.12
, pp. 546-562
-
-
Kutzelnigg, W.1
-
162
-
-
33748566272
-
Density functional theory in terms of a Legendre transformation for beginners
-
Kutzelnigg, W., 2006, " Density functional theory in terms of a Legendre transformation for beginners," J. Mol. Struct. Theochem 768, 163-173. THEODJ 0166-1280 10.1016/j.theochem.2006.05.012
-
(2006)
J. Mol. Struct. Theochem
, vol.768
, pp. 163-173
-
-
Kutzelnigg, W.1
-
163
-
-
0343696561
-
Formation of the chemical bond and orbital contraction
-
Kutzelnigg, W., and W.H.E. Schwarz, 1982, " Formation of the chemical bond and orbital contraction," Phys. Rev. A 26, 2361-2367. PLRAAN 0556-2791 10.1103/PhysRevA.26.2361
-
(1982)
Phys. Rev. A
, vol.26
, pp. 2361-2367
-
-
Kutzelnigg, W.1
Schwarz W, H.E.2
-
164
-
-
35949027123
-
Theory of metal surfaces: Charge density and surface energy
-
Lang, N.D., and W. Kohn, 1970, " Theory of metal surfaces: Charge density and surface energy," Phys. Rev. B 1, 4555-4568. PLRBAQ 0556-2805 10.1103/PhysRevB.1.4555
-
(1970)
Phys. Rev. B
, vol.1
, pp. 4555-4568
-
-
Lang, N.D.1
Kohn, W.2
-
165
-
-
0016650111
-
Exchange-correlation energy of a metallic surface
-
Langreth, D.C., and J.P. Perdew, 1975, " Exchange-correlation energy of a metallic surface," Solid State Commun. 17, 1425-1429. SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3
-
(1975)
Solid State Commun.
, vol.17
, pp. 1425-1429
-
-
Langreth, D.C.1
Perdew J, P.2
-
166
-
-
14344278811
-
Exchange-correlation energy of a metallic surface: Wave-vector analysis
-
Langreth, D.C., and J.P. Perdew, 1977, " Exchange-correlation energy of a metallic surface: Wave-vector analysis," Phys. Rev. B 15, 2884-2901. PLRBAQ 0556-2805 10.1103/PhysRevB.15.2884
-
(1977)
Phys. Rev. B
, vol.15
, pp. 2884-2901
-
-
Langreth, D.C.1
Perdew J, P.2
-
167
-
-
3843060308
-
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
-
Langreth, D.C., and J.P. Perdew, 1980, " Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works," Phys. Rev. B 21, 5469-5493. PRBMDO 0163-1829 10.1103/PhysRevB.21.5469
-
(1980)
Phys. Rev. B
, vol.21
, pp. 5469-5493
-
-
Langreth, D.C.1
Perdew J, P.2
-
168
-
-
0345491105
-
Development of the Colle-Salvetti correlation energy formula into a functional of the electron density
-
Lee, C., W. Yang, and R.G. Parr, 1988, " Development of the Colle-Salvetti correlation energy formula into a functional of the electron density," Phys. Rev. B 37, 785-789. PRBMDO 0163-1829 10.1103/PhysRevB.37.785
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr R, G.3
-
169
-
-
0018605084
-
Universal variational functionals of electron densities, 1st-order density matrices, and natural spin-orbitals and solution of the V-representability problem
-
Levy, M., 1979, " Universal variational functionals of electron densities, 1st-order density matrices, and natural spin-orbitals and solution of the V-representability problem," Proc. Natl. Acad. Sci. U.S.A. 76, 6062-6065. PNASA6 0027-8424 10.1073/pnas.76.12.6062
-
(1979)
Proc. Natl. Acad. Sci. U.S.A.
, vol.76
, pp. 6062-6065
-
-
Levy, M.1
-
170
-
-
10044230569
-
Electron densities in search of Hamiltonians
-
Levy, M., 1982, " Electron densities in search of Hamiltonians," Phys. Rev. A 26, 1200-1208. PLRAAN 0556-2791 10.1103/PhysRevA.26.1200
-
(1982)
Phys. Rev. A
, vol.26
, pp. 1200-1208
-
-
Levy, M.1
-
171
-
-
4244051761
-
Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole
-
Levy, M., 1991, " Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole," Phys. Rev. A 43, 4637-4646. PLRAAN 1050-2947 10.1103/PhysRevA.43.4637
-
(1991)
Phys. Rev. A
, vol.43
, pp. 4637-4646
-
-
Levy, M.1
-
172
-
-
0001713395
-
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
-
Levy, M., and J.P. Perdew, 1985, " Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms," Phys. Rev. A 32, 2010-2021. PLRAAN 0556-2791 10.1103/PhysRevA.32.2010
-
(1985)
Phys. Rev. A
, vol.32
, pp. 2010-2021
-
-
Levy, M.1
Perdew J, P.2
-
173
-
-
24544463188
-
Exact differential equation for the density and ionization energy of a many-particle system
-
Levy, M., J.P. Perdew, and V. Sahni, 1984, " Exact differential equation for the density and ionization energy of a many-particle system," Phys. Rev. A 30, 2745-2748. PLRAAN 0556-2791 10.1103/PhysRevA.30.2745
-
(1984)
Phys. Rev. A
, vol.30
, pp. 2745-2748
-
-
Levy, M.1
Perdew J, P.2
Sahni, V.3
-
174
-
-
84924365603
-
Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces
-
Li, Z., J.R. Kermode, and A. De Vita, 2015, " Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces," Phys. Rev. Lett. 114, 096405. PRLTAO 0031-9007 10.1103/PhysRevLett.114.096405
-
(2015)
Phys. Rev. Lett.
, vol.114
, pp. 096405
-
-
Li, Z.1
Kermode J, R.2
De Vita, A.3
-
175
-
-
33847043281
-
Thomas-Fermi and related theories of atoms and molecules
-
Lieb, E.H., 1981, " Thomas-Fermi and related theories of atoms and molecules," Rev. Mod. Phys. 53, 603-641. RMPHAT 0034-6861 10.1103/RevModPhys.53.603
-
(1981)
Rev. Mod. Phys.
, vol.53
, pp. 603-641
-
-
Lieb, E.H.1
-
176
-
-
84990669494
-
Density functionals for Coulomb systems
-
Lieb, E.H., 1983, " Density functionals for Coulomb systems," Int. J. Quantum Chem. 24, 243-277. IJQCB2 0020-7608 10.1002/qua.560240302
-
(1983)
Int. J. Quantum Chem.
, vol.24
, pp. 243-277
-
-
Lieb, E.H.1
-
177
-
-
84983920937
-
Improved lower bound on the indirect Coulomb energy
-
Lieb, E.H., and S. Oxford, 1981, " Improved lower bound on the indirect Coulomb energy," Int. J. Quantum Chem. 19, 427-439. IJQCB2 0020-7608 10.1002/qua.560190306
-
(1981)
Int. J. Quantum Chem.
, vol.19
, pp. 427-439
-
-
Lieb, E.H.1
Oxford, S.2
-
178
-
-
0001193258
-
Thomas-Fermi theory revisited
-
Lieb, E.H., and B. Simon, 1973, " Thomas-Fermi theory revisited," Phys. Rev. Lett. 31, 681-683. PRLTAO 0031-9007 10.1103/PhysRevLett.31.681
-
(1973)
Phys. Rev. Lett.
, vol.31
, pp. 681-683
-
-
Lieb, E.H.1
Simon, B.2
-
179
-
-
33846570818
-
QM/MM: What have we learned, where are we, and where do we go from here?
-
Lin, H., and D.G. Truhlar, 2007, " QM/MM: what have we learned, where are we, and where do we go from here? " Theor. Chem. Acc. 117, 185-199. TCACFW 1432-881X 10.1007/s00214-006-0143-z
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 185-199
-
-
Lin, H.1
Truhlar D, G.2
-
180
-
-
0002348025
-
Correlation energy of an electron gas with a slowly varying high density
-
Ma, S.-K., and K.A. Brueckner, 1968, " Correlation energy of an electron gas with a slowly varying high density," Phys. Rev. 165, 18-31. PHRVAO 0031-899X 10.1103/PhysRev.165.18
-
(1968)
Phys. Rev.
, vol.165
, pp. 18-31
-
-
Ma, S.-K.1
Brueckner K, A.2
-
181
-
-
0000937542
-
Modified Sternheimer equation for polarizability
-
Mahan, G.D., 1980, " Modified Sternheimer equation for polarizability," Phys. Rev. A 22, 1780-1785. PLRAAN 0556-2791 10.1103/PhysRevA.22.1780
-
(1980)
Phys. Rev. A
, vol.22
, pp. 1780-1785
-
-
Mahan, G.D.1
-
182
-
-
33745778149
-
-
Eds., Lecture Notes in Physics Vol. (Springer, Berlin/Heidelberg)
-
Marques, M.A.L., C.A. Ullrich, F. Noguiera, A. Rubio, K. Burke, and E.K.U. Gross, 2006, Eds., Time-Dependent Density Functional Theory, Lecture Notes in Physics Vol. 706 (Springer, Berlin/Heidelberg).
-
(2006)
Time-Dependent Density Functional Theory
, vol.706
-
-
Marques, M.A.L.1
Ullrich C, A.2
Noguiera, F.3
Rubio, A.4
Burke, K.5
Gross E, K.U.6
-
183
-
-
84940409939
-
-
(personal communication)
-
Mavropoulos, P., 2015 (personal communication).
-
(2015)
-
-
Mavropoulos, P.1
-
184
-
-
36049046910
-
Thermal properties of inhomogeneous electron gas
-
Mermin, N.D., 1965, " Thermal properties of inhomogeneous electron gas," Phys. Rev. 137, A1441-A1443. PHRVAO 0031-899X 10.1103/PhysRev.137.A1441
-
(1965)
Phys. Rev.
, vol.137
, pp. A1441-A1443
-
-
Mermin, N.D.1
-
185
-
-
0000092150
-
Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate
-
Montanari, B., P. Ballone, and R.O. Jones, 1998, " Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate," J. Chem. Phys. 108, 6947-6951. JCPSA6 0021-9606 10.1063/1.476110
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 6947-6951
-
-
Montanari, B.1
Ballone, P.2
Jones R, O.3
-
186
-
-
0031552539
-
Density functional study of crystalline polyethylene
-
Montanari, B., and R.O. Jones, 1997, " Density functional study of crystalline polyethylene," Chem. Phys. Lett. 272, 347-352. CHPLBC 0009-2614 10.1016/S0009-2614(97)00455-7
-
(1997)
Chem. Phys. Lett.
, vol.272
, pp. 347-352
-
-
Montanari, B.1
Jones R, O.2
-
187
-
-
33751571076
-
Many-electron self-interaction error in approximate density functionals
-
Mori-Sánchez, P., A.J. Cohen, and W. Yang, 2006, " Many-electron self-interaction error in approximate density functionals," J. Chem. Phys. 125, 201102. JCPSA6 0021-9606 10.1063/1.2403848
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 201102
-
-
Mori-Sánchez, P.1
Cohen A, J.2
Yang, W.3
-
188
-
-
36049053404
-
Metal-insulator transition
-
Mott, N.F., 1968, " Metal-insulator transition," Rev. Mod. Phys. 40, 677-682. RMPHAT 0034-6861 10.1103/RevModPhys.40.677
-
(1968)
Rev. Mod. Phys.
, vol.40
, pp. 677-682
-
-
Mott, N.F.1
-
189
-
-
0001596186
-
Explicit approximate relation between reduced 2-particle and one-particle density matrices
-
Müller, A.M.K., 1984, " Explicit approximate relation between reduced 2-particle and one-particle density matrices," Phys. Lett. 105A, 446-452. PYLAAG 0375-9601 10.1016/0375-9601(84)91034-X
-
(1984)
Phys. Lett.
, vol.105 A
, pp. 446-452
-
-
Müller, A.M.K.1
-
190
-
-
0012905540
-
Density functional calculations for (Equation presented), (Equation presented), and (Equation presented) using localized muffin-tin orbitals
-
Müller, J.E., R.O. Jones, and J. Harris, 1983, " Density functional calculations for (Equation presented), (Equation presented), and (Equation presented) using localized muffin-tin orbitals," J. Chem. Phys. 79, 1874-1884. JCPSA6 0021-9606 10.1063/1.445964
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 1874-1884
-
-
Müller, J.E.1
Jones R, O.2
Harris, J.3
-
191
-
-
84927821967
-
Comment on some theorems of quantum chemistry
-
Musher, J.I., 1966, " Comment on some theorems of quantum chemistry," Am. J. Phys. 34, 267-268. AJPIAS 0002-9505 10.1119/1.1972900
-
(1966)
Am. J. Phys.
, vol.34
, pp. 267-268
-
-
Musher, J.I.1
-
192
-
-
54849434398
-
Peptide synthesis in aqueous environments: The role of extreme conditions on amino acid activation
-
Nair, N.N., E. Schreiner, and D. Marx, 2008, " Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation," J. Am. Chem. Soc. 130, 14148-14160. JACSAT 0002-7863 10.1021/ja802370c
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 14148-14160
-
-
Nair, N.N.1
Schreiner, E.2
Marx, D.3
-
193
-
-
0041950485
-
Analysis of covalent bonding by nonergodic Thomas-Fermi theory
-
Nordholm, S., 1987, " Analysis of covalent bonding by nonergodic Thomas-Fermi theory," J. Chem. Phys. 86, 363-369. JCPSA6 0021-9606 10.1063/1.452572
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 363-369
-
-
Nordholm, S.1
-
194
-
-
0001742434
-
Generalized van der Waals theory. 1. Basic formulation and application to uniform fluids
-
Nordholm, S., and A.D.J. Haymet, 1980, " Generalized van der Waals theory. 1. Basic formulation and application to uniform fluids," Aus. J. Chem. 33, 2013-2027. AJCHAS 0004-9425 10.1071/CH9802013
-
(1980)
Aus. J. Chem.
, vol.33
, pp. 2013-2027
-
-
Nordholm, S.1
Haymet A, D.J.2
-
195
-
-
34547679751
-
How tight is the Lieb-Oxford bound?
-
Odashima, M.M., and K. Capelle, 2007, " How tight is the Lieb-Oxford bound? " J. Chem. Phys. 127, 054106. JCPSA6 0021-9606 10.1063/1.2759202
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 054106
-
-
Odashima, M.M.1
Capelle, K.2
-
196
-
-
0000104129
-
Bonding in the first-row diatomic molecules within the local spin-density approximation
-
Painter, G.S., and F.W. Averill, 1982, " Bonding in the first-row diatomic molecules within the local spin-density approximation," Phys. Rev. B 26, 1781-1790. PRBMDO 0163-1829 10.1103/PhysRevB.26.1781
-
(1982)
Phys. Rev. B
, vol.26
, pp. 1781-1790
-
-
Painter, G.S.1
Averill F, W.2
-
197
-
-
0000042440
-
Density functional theory
-
Parr, R.G., 1983, " Density functional theory," Annu. Rev. Phys. Chem. 34, 631-656. ARPLAP 0066-426X 10.1146/annurev.pc.34.100183.003215
-
(1983)
Annu. Rev. Phys. Chem.
, vol.34
, pp. 631-656
-
-
Parr, R.G.1
-
199
-
-
0002301173
-
Die allgemeinen Prinzipien der Wellenmechanik
-
edited by A. Smekal (Springer, Berlin), Chap. 2, pp.
-
Pauli, W., 1933, " Die allgemeinen Prinzipien der Wellenmechanik," in Handbuch der Physik, 2. Auflage, Band 24.1, edited by A. Smekal (Springer, Berlin), Chap. 2, pp. 83-272.
-
(1933)
Handbuch der Physik, 2. Auflage, Band 24.1
, pp. 83-272
-
-
Pauli, W.1
-
200
-
-
84987111603
-
Role of model systems in few-body reduction of n-Fermion problem
-
Percus, J.K., 1978, " Role of model systems in few-body reduction of n-Fermion problem," Int. J. Quantum Chem. 13, 89-124. IJQCB2 0020-7608 10.1002/qua.560130108
-
(1978)
Int. J. Quantum Chem.
, vol.13
, pp. 89-124
-
-
Percus, J.K.1
-
201
-
-
3242885925
-
Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole
-
Perdew, J.P., 1985, " Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole," Phys. Rev. Lett. 55, 1665-1668. PRLTAO 0031-9007 10.1103/PhysRevLett.55.1665
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 1665-1668
-
-
Perdew, J.P.1
-
202
-
-
5944261746
-
Density functional approximation for the correlation energy of the inhomogeneous electron gas
-
Perdew, J.P., 1986, " Density functional approximation for the correlation energy of the inhomogeneous electron gas," Phys. Rev. B 33, 8822-8824. PRBMDO 0163-1829 10.1103/PhysRevB.33.8822
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
203
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J.P., K. Burke, and M. Ernzerhof, 1996, " Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865-3868. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
204
-
-
3343011193
-
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
-
Perdew, J.P., and M. Levy, 1983, " Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities," Phys. Rev. Lett. 51, 1884-1887. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1884-1887
-
-
Perdew, J.P.1
Levy, M.2
-
205
-
-
0001132752
-
Density-functional theory for fractional particle number: Derivative discontinuities of the energy
-
Perdew, J.P., R.G. Parr, M. Levy, and J.L. Balduz, Jr., 1982, " Density-functional theory for fractional particle number: Derivative discontinuities of the energy," Phys. Rev. Lett. 49, 1691-1694. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691-1694
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.L.4
-
206
-
-
18144378706
-
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
-
Perdew, J.P., and Y. Wang, 1986, " Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation," Phys. Rev. B 33, 8800-8802. PRBMDO 0163-1829 10.1103/PhysRevB.33.8800
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8800-8802
-
-
Perdew, J.P.1
Wang, Y.2
-
207
-
-
26144450583
-
Self-interaction correction to density-functional approximations for many-electron systems
-
Perdew, J.P., and A. Zunger, 1981, " Self-interaction correction to density-functional approximations for many-electron systems," Phys. Rev. B 23, 5048-5079. PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
208
-
-
84869455840
-
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
-
Peverati, R., and D.G. Truhlar, 2012, " Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics," Phys. Chem. Chem. Phys. 14, 16187-16191. PPCPFQ 1463-9076 10.1039/c2cp42576a
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 16187-16191
-
-
Peverati, R.1
Truhlar D, G.2
-
209
-
-
0009661273
-
On the Hartree-Fock and (Equation presented) descriptions of small copper cluster electronic structures
-
Post, D., and E.J. Baerends, 1982, " On the Hartree-Fock and (Equation presented) descriptions of small copper cluster electronic structures," Chem. Phys. Lett. 86, 176-180. CHPLBC 0009-2614 10.1016/0009-2614(82)83264-8
-
(1982)
Chem. Phys. Lett.
, vol.86
, pp. 176-180
-
-
Post, D.1
Baerends E, J.2
-
210
-
-
0034336584
-
The nontriviality of the Hellmann-Feynman theorem
-
Suppl. 2
-
Pupyshev, V.I., 2000, " The nontriviality of the Hellmann-Feynman theorem," Russ. J. Phys. Chem. 74, Suppl. 2, S267-S278. RJPCAR 0036-0244
-
(2000)
Russ. J. Phys. Chem.
, vol.74
, pp. S267-S278
-
-
Pupyshev, V.I.1
-
211
-
-
0001478091
-
Inhomogeneous Electron Gas
-
Rajagopal, A.K., and J. Callaway, 1973, " Inhomogeneous Electron Gas," Phys. Rev. B 7, 1912-1919. PLRBAQ 0556-2805 10.1103/PhysRevB.7.1912
-
(1973)
Phys. Rev. B
, vol.7
, pp. 1912-1919
-
-
Rajagopal, A.K.1
Callaway, J.2
-
212
-
-
0001437312
-
Fluctuation attraction in condensed matter: A nonlocal functional approach
-
Rapcewicz, K., and N.W. Ashcroft, 1991, " Fluctuation attraction in condensed matter: A nonlocal functional approach," Phys. Rev. B 44, 4032-4035. PRBMDO 0163-1829 10.1103/PhysRevB.44.4032
-
(1991)
Phys. Rev. B
, vol.44
, pp. 4032-4035
-
-
Rapcewicz, K.1
Ashcroft N, W.2
-
213
-
-
34250946147
-
Störungstheorie der Spektralzerlegung. I. Mitteilung. Analytische Störung der isolierten Punkteigenwerte eines beschränkten Operators
-
Rellich, F., 1937 a, " Störungstheorie der Spektralzerlegung. I. Mitteilung. Analytische Störung der isolierten Punkteigenwerte eines beschränkten Operators," Math. Ann. 113, 600-619. MAANA3 0025-5831 10.1007/BF01571652
-
(1937)
Math. Ann.
, vol.113
, pp. 600-619
-
-
Rellich, F.1
-
214
-
-
0041088019
-
Störungstheorie der Spektralzerlegung. II. Mitteilung. Stetige Abhängigkeit der Spektralschar von einem Parameter
-
Rellich, F., 1937 b, " Störungstheorie der Spektralzerlegung. II. Mitteilung. Stetige Abhängigkeit der Spektralschar von einem Parameter," Math. Ann. 113, 677-685. MAANA3 0025-5831 10.1007/BF01571658
-
(1937)
Math. Ann.
, vol.113
, pp. 677-685
-
-
Rellich, F.1
-
215
-
-
34250963938
-
Störungstheorie der Spektralzerlegung. V.
-
Rellich, F., 1941, " Störungstheorie der Spektralzerlegung. V.," Math. Ann. 118, 462-484. MAANA3 0025-5831 10.1007/BF01487382
-
(1941)
Math. Ann.
, vol.118
, pp. 462-484
-
-
Rellich, F.1
-
216
-
-
84875784267
-
Random-phase approximation and its applications in computational chemistry and materials science
-
Ren, X., P. Rinke, C. Joas, and M. Scheffler, 2012, " Random-phase approximation and its applications in computational chemistry and materials science," J. Mater. Sci. 47, 7447-7471. JMTSAS 0022-2461 10.1007/s10853-012-6570-4
-
(2012)
J. Mater. Sci.
, vol.47
, pp. 7447-7471
-
-
Ren, X.1
Rinke, P.2
Joas, C.3
Scheffler, M.4
-
217
-
-
78649534864
-
Combining density-functional theory and density-matrix-functional theory
-
Rohr, D.R., J. Toulouse, and K. Pernal, 2010, " Combining density-functional theory and density-matrix-functional theory," Phys. Rev. A 82, 052502. PLRAAN 1050-2947 10.1103/PhysRevA.82.052502
-
(2010)
Phys. Rev. A
, vol.82
, pp. 052502
-
-
Rohr, D.R.1
Toulouse, J.2
Pernal, K.3
-
218
-
-
33846673524
-
The physical nature of the chemical bond
-
Ruedenberg, K., 1962, " The physical nature of the chemical bond," Rev. Mod. Phys. 34, 326-376. RMPHAT 0034-6861 10.1103/RevModPhys.34.326
-
(1962)
Rev. Mod. Phys.
, vol.34
, pp. 326-376
-
-
Ruedenberg, K.1
-
219
-
-
0012597289
-
Density functional theory for time-dependent systems
-
Runge, E., and E.K.U. Gross, 1984, " Density functional theory for time-dependent systems," Phys. Rev. Lett. 52, 997-1000. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 997-1000
-
-
Runge, E.1
Gross E, K.U.2
-
220
-
-
84904809757
-
Towards a systematic way to correct density functional approximations
-
Savin, A., 2014, " Towards a systematic way to correct density functional approximations," J. Chem. Phys. 140, 18A509. JCPSA6 0021-9606 10.1063/1.4865940
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 18A509
-
-
Savin, A.1
-
221
-
-
0012254490
-
Adiabatic coupling in the helium and the beryllium series
-
edited by J.F. Dobson, G. Vignale, and M.P. Das (Plenum, New York), pp.
-
Savin, A., F. Colonna, and J.-M. Teuler, 1998, " Adiabatic coupling in the helium and the beryllium series," in Electronic Density Functional Theory: Recent Progress and New Directions, edited by J.F. Dobson, G. Vignale, and M.P. Das (Plenum, New York), pp. 69-80.
-
(1998)
Electronic Density Functional Theory: Recent Progress and New Directions
, pp. 69-80
-
-
Savin, A.1
Colonna, F.2
Teuler, J.-M.3
-
222
-
-
0000211269
-
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
-
Schipper, P.R.T., O.V. Gritsenko, S.J.A. van Gisbergen, and E.J. Baerends, 2000, " Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials," J. Chem. Phys. 112, 1344-1352. JCPSA6 0021-9606 10.1063/1.480688
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1344-1352
-
-
Schipper, P.R.T.1
Gritsenko O, V.2
Van Gisbergen S, J.A.3
Baerends E, J.4
-
223
-
-
40949136532
-
Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media
-
Schreiner, E., N.N. Nair, and D. Marx, 2008, " Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media," J. Am. Chem. Soc. 130, 2768-2770. JACSAT 0002-7863 10.1021/ja7108085
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 2768-2770
-
-
Schreiner, E.1
Nair N, N.2
Marx, D.3
-
224
-
-
79957763491
-
Peptide synthesis in aqueous environments: The role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides
-
Schreiner, E., N.N. Nair, C. Wittekindt, and D. Marx, 2011, " Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides," J. Am. Chem. Soc. 133, 8216-8226. JACSAT 0002-7863 10.1021/ja111503z
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 8216-8226
-
-
Schreiner, E.1
Nair N, N.2
Wittekindt, C.3
Marx, D.4
-
225
-
-
84978238358
-
Quantisierung als Eigenwertproblem (Dritte Mitteilung)
-
Schrödinger, E., 1926 a, " Quantisierung als Eigenwertproblem (Dritte Mitteilung)," Ann. Phys. (Leipzig) 385, 437-490. 10.1002/andp.19263851302 ANPYA2 0003-3804
-
(1926)
Ann. Phys. (Leipzig)
, vol.385
, pp. 437-490
-
-
Schrödinger, E.1
-
226
-
-
84967370200
-
Quantisierung als Eigenwertproblem (Vierte Mitteilung)
-
Schrödinger, E., 1926 b, " Quantisierung als Eigenwertproblem (Vierte Mitteilung)," Ann. Phys. (Leipzig) 386, 109-139. ANPYA2 0003-3804 10.1002/andp.19263861802
-
(1926)
Ann. Phys. (Leipzig)
, vol.386
, pp. 109-139
-
-
Schrödinger, E.1
-
227
-
-
0008118546
-
Thomas-Fermi model - The leading correction
-
Schwinger, J., 1980, " Thomas-Fermi model-the leading correction," Phys. Rev. A 22, 1827-1832. PLRAAN 0556-2791 10.1103/PhysRevA.22.1827
-
(1980)
Phys. Rev. A
, vol.22
, pp. 1827-1832
-
-
Schwinger, J.1
-
229
-
-
4243209020
-
Density-functional theory of the energy gap
-
Sham, L.J., and M. Schlüter, 1983, " Density-functional theory of the energy gap," Phys. Rev. Lett. 51, 1888-1891. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1888-1891
-
-
Sham, L.J.1
Schlüter, M.2
-
230
-
-
57249111944
-
Reduced density matrix functional for many-electron systems
-
Sharma, S., J.K. Dewhurst, N.N. Lathiotakis, and E.K.U. Gross, 2008, " Reduced density matrix functional for many-electron systems," Phys. Rev. B 78, 201103. PRBMDO 1098-0121 10.1103/PhysRevB.78.201103
-
(2008)
Phys. Rev. B
, vol.78
, pp. 201103
-
-
Sharma, S.1
Dewhurst J, K.2
Lathiotakis N, N.3
Gross E, K.U.4
-
231
-
-
36149005506
-
A variational approach to the unipotential many-electron problem
-
Sharp, R.T., and G.K. Horton, 1953, " A variational approach to the unipotential many-electron problem," Phys. Rev. 90, 317. PHRVAO 0031-899X 10.1103/PhysRev.90.317
-
(1953)
Phys. Rev.
, vol.90
, pp. 317
-
-
Sharp, R.T.1
Horton G, K.2
-
232
-
-
84863533298
-
Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models
-
Shepherd, J.J., G.H. Booth, and A. Alavi, 2012, " Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models," J. Chem. Phys. 136, 244101. JCPSA6 0021-9606 10.1063/1.4720076
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 244101
-
-
Shepherd, J.J.1
Booth G, H.2
Alavi, A.3
-
233
-
-
84996215811
-
The nuclear surface
-
Skyrme, T.H.R., 1956, " The nuclear surface," Philos. Mag. 1, 1043-1054. PHMAA4 0031-8086 10.1080/14786435608238186
-
(1956)
Philos. Mag.
, vol.1
, pp. 1043-1054
-
-
Skyrme, T.H.R.1
-
234
-
-
33947403065
-
The effective nuclear potential
-
Skyrme, T.H.R., 1959, " The effective nuclear potential," Nucl. Phys. 9, 615-634. NUPHA7 0029-5582 10.1016/0029-5582(58)90345-6
-
(1959)
Nucl. Phys.
, vol.9
, pp. 615-634
-
-
Skyrme, T.H.R.1
-
235
-
-
36149026675
-
The theory of complex spectra
-
Slater, J.C., 1929, " The theory of complex spectra," Phys. Rev. 34, 1293-1322. PHRVAO 0031-899X 10.1103/PhysRev.34.1293
-
(1929)
Phys. Rev.
, vol.34
, pp. 1293-1322
-
-
Slater, J.C.1
-
236
-
-
0000573746
-
Note on Hartree's method
-
Slater, J.C., 1930, " Note on Hartree's method," Phys. Rev. 35, 210-211. PHRVAO 0031-899X 10.1103/PhysRev.35.210.2
-
(1930)
Phys. Rev.
, vol.35
, pp. 210-211
-
-
Slater, J.C.1
-
237
-
-
0000088040
-
The electronic structure of metals
-
Slater, J.C., 1934, " The electronic structure of metals," Rev. Mod. Phys. 6, 209-280. RMPHAT 0034-6861 10.1103/RevModPhys.6.209
-
(1934)
Rev. Mod. Phys.
, vol.6
, pp. 209-280
-
-
Slater, J.C.1
-
238
-
-
0000192466
-
Wave functions in a periodic potential
-
Slater, J.C., 1937, " Wave functions in a periodic potential," Phys. Rev. 51, 846-851. PHRVAO 0031-899X 10.1103/PhysRev.51.846
-
(1937)
Phys. Rev.
, vol.51
, pp. 846-851
-
-
Slater, J.C.1
-
239
-
-
33846410438
-
A simplification of the Hartree-Fock method
-
Slater, J.C., 1951, " A simplification of the Hartree-Fock method," Phys. Rev. 81, 385-390. PHRVAO 0031-899X 10.1103/PhysRev.81.385
-
(1951)
Phys. Rev.
, vol.81
, pp. 385-390
-
-
Slater, J.C.1
-
240
-
-
20944439664
-
Exchange in spin-polarized energy bands
-
Slater, J.C., 1968, " Exchange in spin-polarized energy bands," Phys. Rev. 165, 658-669. PHRVAO 0031-899X 10.1103/PhysRev.165.658
-
(1968)
Phys. Rev.
, vol.165
, pp. 658-669
-
-
Slater, J.C.1
-
241
-
-
0003199916
-
The Self-consistent Field for Molecules and Solids
-
(McGraw-Hill, New York)
-
Slater, J.C., 1972 a, " The Self-consistent Field for Molecules and Solids," Quantum Theory of Molecules and Solids, Vol. 4 (McGraw-Hill, New York).
-
(1972)
Quantum Theory of Molecules and Solids
, vol.4
-
-
Slater, J.C.1
-
242
-
-
0003105868
-
Statistical exchange-correlation in the self-consistent field
-
Slater, J.C., 1972 b, " Statistical exchange-correlation in the self-consistent field," Adv. Quantum Chem. 6, 1-92. AQCHA9 0065-3276 10.1016/S0065-3276(08)60541-9
-
(1972)
Adv. Quantum Chem.
, vol.6
, pp. 1-92
-
-
Slater, J.C.1
-
243
-
-
84940395669
-
The History of the (Equation presented) Method
-
edited by R. Daudel and B. Pullman (Reidel, Dordrecht), pp.
-
Slater, J.C., 1974, " The History of the (Equation presented) Method," in The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Reidel, Dordrecht), pp. 3-15.
-
(1974)
The World of Quantum Chemistry
, pp. 3-15
-
-
Slater, J.C.1
-
244
-
-
84904438512
-
Ramp compression of diamond to five terapascals
-
Smith, R.F., 2014, " Ramp compression of diamond to five terapascals," Nature (London) 511, 330-333. NATUAS 0028-0836 10.1038/nature13526
-
(2014)
Nature (London)
, vol.511
, pp. 330-333
-
-
Smith, R.F.1
-
245
-
-
84862560607
-
Finding density functionals with machine learning
-
Snyder, J.C., M. Rupp, K. Hansen, K.-R. Müller, and K. Burke, 2012, " Finding density functionals with machine learning," Phys. Rev. Lett. 108, 253002. PRLTAO 0031-9007 10.1103/PhysRevLett.108.253002
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 253002
-
-
Snyder, J.C.1
Rupp, M.2
Hansen, K.3
Müller, K.-R.4
Burke, K.5
-
246
-
-
0000691870
-
Pedagogic notes on Thomas-Fermi theory (and on some improvements) - Atoms, stars, and the stability of bulk matter
-
Spruch, L., 1991, " Pedagogic notes on Thomas-Fermi theory (and on some improvements)-atoms, stars, and the stability of bulk matter," Rev. Mod. Phys. 63, 151-209. RMPHAT 0034-6861 10.1103/RevModPhys.63.151
-
(1991)
Rev. Mod. Phys.
, vol.63
, pp. 151-209
-
-
Spruch, L.1
-
247
-
-
0002999458
-
Linear-response theory within the density-functional formalism: Application to atomic polarizabilities
-
Stott, M.J., and E. Zaremba, 1980, " Linear-response theory within the density-functional formalism: Application to atomic polarizabilities," Phys. Rev. A 21, 12-23. PLRAAN 0556-2791 10.1103/PhysRevA.21.12
-
(1980)
Phys. Rev. A
, vol.21
, pp. 12-23
-
-
Stott, M.J.1
Zaremba, E.2
-
248
-
-
81855213172
-
Dispersion interactions in density-functional theory: An adiabatic-connection analysis
-
Strømsheim, M.D., N. Kumar, S. Coriani, A.M. Sagvolden, and T. Helgaker, 2011, " Dispersion interactions in density-functional theory: An adiabatic-connection analysis," J. Chem. Phys. 135, 194109. JCPSA6 0021-9606 10.1063/1.3660357
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 194109
-
-
Strømsheim, M.D.1
Kumar, N.2
Coriani, S.3
Sagvolden A, M.4
Helgaker, T.5
-
249
-
-
0001847092
-
Optimized effective atomic central potentials
-
Talman, J.D., and W.F. Shadwick, 1976, " Optimized effective atomic central potentials," Phys. Rev. A 14, 36-40. PLRAAN 0556-2791 10.1103/PhysRevA.14.36
-
(1976)
Phys. Rev. A
, vol.14
, pp. 36-40
-
-
Talman, J.D.1
Shadwick W, F.2
-
250
-
-
0242593713
-
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
-
Tao, J.M., J.P. Perdew, V.N. Staroverov, and G.E. Scuseria, 2003, " Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids," Phys. Rev. Lett. 91, 146401. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 146401
-
-
Tao, J.M.1
Perdew J, P.2
Staroverov, N.3
Scuseria G, E.4
-
251
-
-
84947416074
-
A density functional theory of melting
-
Tarazona, P., 1984, " A density functional theory of melting," Mol. Phys. 52, 81-96. MOPHAM 0026-8976 10.1080/00268978400101071
-
(1984)
Mol. Phys.
, vol.52
, pp. 81-96
-
-
Tarazona, P.1
-
252
-
-
77952347737
-
Accurate calculation and modeling of the adiabatic connection in density functional theory
-
Teale, A.M., S. Coriani, and T. Helgaker, 2010, " Accurate calculation and modeling of the adiabatic connection in density functional theory," J. Chem. Phys. 132, 164115. JCPSA6 0021-9606 10.1063/1.3380834
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 164115
-
-
Teale, A.M.1
Coriani, S.2
Helgaker, T.3
-
253
-
-
0000058115
-
The crystal structure of orthorhombic hexatriacontane (Equation presented)
-
Teare, P.W., 1959, " The crystal structure of orthorhombic hexatriacontane (Equation presented)," Acta Crystallogr. 12, 294-300. ACCRA9 0365-110X 10.1107/S0365110X59000901
-
(1959)
Acta Crystallogr.
, vol.12
, pp. 294-300
-
-
Teare, P.W.1
-
254
-
-
36149010772
-
On stability of molecules in Thomas-Fermi theory
-
Teller, E., 1962, " On stability of molecules in Thomas-Fermi theory," Rev. Mod. Phys. 34, 627-631. RMPHAT 0034-6861 10.1103/RevModPhys.34.627
-
(1962)
Rev. Mod. Phys.
, vol.34
, pp. 627-631
-
-
Teller, E.1
-
255
-
-
3542991741
-
On the density matrices used in Hartree-Fock calculations
-
ter Haar, D., 1960, " On the density matrices used in Hartree-Fock calculations," Physica (Utrecht) 26, 1041-1044. PHYSAG 0031-8914 10.1016/0031-8914(60)90135-X
-
(1960)
Physica (Utrecht)
, vol.26
, pp. 1041-1044
-
-
Ter Haar, D.1
-
256
-
-
84937022828
-
The calculation of atomic fields
-
Thomas, L.H., 1927, " The calculation of atomic fields," Proc. Cambridge Philos. Soc. 23, 542-548. PCPSA4 0008-1981 10.1017/S0305004100011683
-
(1927)
Proc. Cambridge Philos. Soc.
, vol.23
, pp. 542-548
-
-
Thomas, L.H.1
-
257
-
-
84874530244
-
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
-
Tkatchenko, A., A. Ambrosetti, and R.A. DiStasio, Jr., 2013, " Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem," J. Chem. Phys. 138, 074106. JCPSA6 0021-9606 10.1063/1.4789814
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 074106
-
-
Tkatchenko, A.1
Ambrosetti, A.2
DiStasio, R.A.3
-
258
-
-
61349180195
-
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
-
Tkatchenko, A., and M. Scheffler, 2009, " Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data," Phys. Rev. Lett. 102, 073005. PRLTAO 0031-9007 10.1103/PhysRevLett.102.073005
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 073005
-
-
Tkatchenko, A.1
Scheffler, M.2
-
259
-
-
0037661644
-
Application of a self-consistent scheme including exchange and correlation effects to atoms
-
Tong, B.Y., and L.J. Sham, 1966, " Application of a self-consistent scheme including exchange and correlation effects to atoms," Phys. Rev. 144, 1-4. PHRVAO 0031-899X 10.1103/PhysRev.144.1
-
(1966)
Phys. Rev.
, vol.144
, pp. 1-4
-
-
Tong, B.Y.1
Sham L, J.2
-
260
-
-
62849086578
-
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
-
Toulouse, J., I.C. Gerber, G. Jansen, A. Savin, and J.G. Ángyán, 2009, " Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation," Phys. Rev. Lett. 102, 096404. PRLTAO 0031-9007 10.1103/PhysRevLett.102.096404
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 096404
-
-
Toulouse, J.1
Gerber, C.2
Jansen, G.3
Savin, A.4
Ángyán J, G.5
-
261
-
-
0011816035
-
One-Electron Theory of the Bulk Properties of Crystalline Ar, Kr, and Xe
-
Trickey, S.B., F.R. Green, and F.W. Averill, 1973, " One-Electron Theory of the Bulk Properties of Crystalline Ar, Kr, and Xe," Phys. Rev. B 8, 4822-4832. PLRBAQ 0556-2805 10.1103/PhysRevB.8.4822
-
(1973)
Phys. Rev. B
, vol.8
, pp. 4822-4832
-
-
Trickey, S.B.1
Green F, R.2
Averill F, W.3
-
262
-
-
4243669339
-
Exchange-correlation potential with correct asymptotic behavior
-
van Leeuwen, R., and E.J. Baerends, 1994, " Exchange-correlation potential with correct asymptotic behavior," Phys. Rev. A 49, 2421-2431. PLRAAN 1050-2947 10.1103/PhysRevA.49.2421
-
(1994)
Phys. Rev. A
, vol.49
, pp. 2421-2431
-
-
Van Leeuwen, R.1
Baerends E, J.2
-
263
-
-
84907992124
-
Physical meaning of virtual Kohn-Sham orbitals and orbital energies: An ideal basis for the description of molecular excitations
-
van Meer, R., O.V. Gritsenko, and E.J. Baerends, 2014, " Physical meaning of virtual Kohn-Sham orbitals and orbital energies: an ideal basis for the description of molecular excitations," J. Chem. Theory Comput. 10, 4432-4441. JCTCCE 1549-9618 10.1021/ct500727c
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 4432-4441
-
-
Van Meer, R.1
Gritsenko O, V.2
Baerends E, J.3
-
264
-
-
0000487710
-
Current density functional and spin density functional theory for inhomogeneous electronic systems in strong magnetic fields
-
Vignale, G., and M. Rasolt, 1988, " Current density functional and spin density functional theory for inhomogeneous electronic systems in strong magnetic fields," Phys. Rev. B 37, 10685-10696. PRBMDO 0163-1829 10.1103/PhysRevB.37.10685
-
(1988)
Phys. Rev. B
, vol.37
, pp. 10685-10696
-
-
Vignale, G.1
Rasolt, M.2
-
265
-
-
5444237332
-
Local exchange-correlation potential for spin-polarized case: I
-
von Barth, U., and L. Hedin, 1972, " Local exchange-correlation potential for spin-polarized case: I," J. Phys. C 5, 1629-1642. JPSOAW 0022-3719 10.1088/0022-3719/5/13/012
-
(1972)
J. Phys. C
, vol.5
, pp. 1629-1642
-
-
Von Barth, U.1
Hedin, L.2
-
266
-
-
68749098493
-
Nonlocal van der Waals density functional made simple
-
Vydrov, O.A., and T. Van Voorhis, 2009, " Nonlocal van der Waals density functional made simple," Phys. Rev. Lett. 103, 063004. PRLTAO 0031-9007 10.1103/PhysRevLett.103.063004
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 063004
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
267
-
-
0024254814
-
Before enzymes and templates - Theory of surface metabolism
-
Wächtershäuser, G., 1988, " Before enzymes and templates-Theory of surface metabolism," Microbiol. Rev. 52, 452-484. MBRED3 1070-6275
-
(1988)
Microbiol. Rev.
, vol.52
, pp. 452-484
-
-
Wächtershäuser, G.1
-
268
-
-
33645821085
-
On the interaction of electrons in metals
-
Wigner, E., 1934, " On the interaction of electrons in metals," Phys. Rev. 46, 1002-1011. PHRVAO 0031-899X 10.1103/PhysRev.46.1002
-
(1934)
Phys. Rev.
, vol.46
, pp. 1002-1011
-
-
Wigner, E.1
-
269
-
-
36149003702
-
On the constitution of metallic sodium
-
Wigner, E., and F. Seitz, 1933, " On the constitution of metallic sodium," Phys. Rev. 43, 804-810. PHRVAO 0031-899X 10.1103/PhysRev.43.804
-
(1933)
Phys. Rev.
, vol.43
, pp. 804-810
-
-
Wigner, E.1
Seitz, F.2
-
270
-
-
0000628411
-
On the constitution of metallic sodium. II
-
Wigner, E., and F. Seitz, 1934, " On the constitution of metallic sodium. II," Phys. Rev. 46, 509-524. PHRVAO 0031-899X 10.1103/PhysRev.46.509
-
(1934)
Phys. Rev.
, vol.46
, pp. 509-524
-
-
Wigner, E.1
Seitz, F.2
-
271
-
-
36749059482
-
Four-Dimensional Electron Density Function
-
Wilson, E.B., 1962, " Four-Dimensional Electron Density Function," J. Chem. Phys. 36, 2232-2233. JCPSA6 0021-9606 10.1063/1.1732864
-
(1962)
J. Chem. Phys.
, vol.36
, pp. 2232-2233
-
-
Wilson, E.B.1
-
272
-
-
34447122608
-
Quantum Monte Carlo calculations of the surface energy of an electron gas
-
Wood, B., N.D.M. Hine, W.M.C. Foulkes, and P. García-González, 2007, " Quantum Monte Carlo calculations of the surface energy of an electron gas," Phys. Rev. B 76, 035403. PRBMDO 1098-0121 10.1103/PhysRevB.76.035403
-
(2007)
Phys. Rev. B
, vol.76
, pp. 035403
-
-
Wood, B.1
Hine N, D.M.2
Foulkes W, M.C.3
García-González, P.4
-
273
-
-
33846978150
-
Density functional theory for complex fluids
-
Wu, J., and Z. Li, 2007, " Density functional theory for complex fluids," Annu. Rev. Phys. Chem. 58, 85-112. ARPLAP 0066-426X 10.1146/annurev.physchem.58.032806.104650
-
(2007)
Annu. Rev. Phys. Chem.
, vol.58
, pp. 85-112
-
-
Wu, J.1
Li, Z.2
-
274
-
-
84887551290
-
Testing density functionals for structural phase transitions of solids under pressure: Si, (Equation presented), and Zr
-
Xiao, B., J. Sun, A. Ruzsinszky, J. Feng, R. Haunschild, G.E. Scuseria, and J.P. Perdew, 2013, " Testing density functionals for structural phase transitions of solids under pressure: Si, (Equation presented), and Zr," Phys. Rev. B 88, 184103. PRBMDO 1098-0121 10.1103/PhysRevB.88.184103
-
(2013)
Phys. Rev. B
, vol.88
, pp. 184103
-
-
Xiao, B.1
Sun, J.2
Ruzsinszky, A.3
Feng, J.4
Haunschild, R.5
Scuseria G, E.6
Perdew J, P.7
-
275
-
-
84904786975
-
Preface: Special Topic on Advances in Density Functional Theory
-
Yang, W., 2014, " Preface: Special Topic on Advances in Density Functional Theory," J. Chem. Phys. 140, 18A101. JCPSA6 0021-9606 10.1063/1.4872309
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 18A101
-
-
Yang, W.1
-
276
-
-
84877046628
-
Hartree and Thomas: The forefathers of density functional theory
-
Zangwill, A., 2013, " Hartree and Thomas: the forefathers of density functional theory," Arch. Hist. Exact Sci. 67, 331-348. AHESAN 1432-0657 10.1007/s00407-013-0114-4
-
(2013)
Arch. Hist. Exact Sci.
, vol.67
, pp. 331-348
-
-
Zangwill, A.1
-
277
-
-
84912043741
-
The education of Walter Kohn and the creation of density functional theory
-
Zangwill, A., 2014, " The education of Walter Kohn and the creation of density functional theory," Arch. Hist. Exact Sci. 68, 775-848. AHESAN 1432-0657 10.1007/s00407-014-0140-x
-
(2014)
Arch. Hist. Exact Sci.
, vol.68
, pp. 775-848
-
-
Zangwill, A.1
-
278
-
-
0001169488
-
Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
-
Zangwill, A., and P. Soven, 1980, " Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases," Phys. Rev. A 21, 1561-1572. PLRAAN 0556-2791 10.1103/PhysRevA.21.1561
-
(1980)
Phys. Rev. A
, vol.21
, pp. 1561-1572
-
-
Zangwill, A.1
Soven, P.2
-
279
-
-
56749182335
-
Linear-scaling total energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method
-
Zeller, R., 2008, " Linear-scaling total energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method," Philos. Mag. 88, 2807-2815. PMHABF 1478-6435 10.1080/14786430802406256
-
(2008)
Philos. Mag.
, vol.88
, pp. 2807-2815
-
-
Zeller, R.1
-
280
-
-
40549127108
-
Density functionals with broad applicability in chemistry
-
Zhao, Y., and D.G. Truhlar, 2008, " Density functionals with broad applicability in chemistry," Acc. Chem. Res. 41, 157-167. ACHRE4 0001-4842 10.1021/ar700111a
-
(2008)
Acc. Chem. Res.
, vol.41
, pp. 157-167
-
-
Zhao, Y.1
Truhlar D, G.2
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