-
2
-
-
10244271309
-
Basic density-functional theory - An overview
-
DOI 10.1238/Physica.Topical.109a00009, EXCITiNG Summer School: DFT Beyond the Ground State
-
U. von Barth, Phys. Scr. PHSTBO 0031-8949 T109, 9 (2004). 10.1238/Physica.Topical.109a00009 (Pubitemid 351552742)
-
(2004)
Physica Scripta T
, vol.T109
, pp. 9-39
-
-
Von Barth, U.1
-
3
-
-
0042060750
-
-
Lecture Notes in Physics Vol., edited by C. Fiolhais, F. Nogueira, and M. Marques (Springer, Berlin). 10.1007/3-540-37072-2-1
-
J. P. Perdew and S. Kurth, A Primer in Density Functional Theory, Lecture Notes in Physics Vol. 620, edited by, C. Fiolhais, F. Nogueira, and, M. Marques, (Springer, Berlin, 2003). 10.1007/3-540-37072-2-1
-
(2003)
A Primer in Density Functional Theory
, vol.620
-
-
Perdew, J.P.1
Kurth, S.2
-
4
-
-
36149005506
-
-
PRVAAH 0096-8250,. 10.1103/PhysRev.90.317
-
R. Sharp and G. Horton, Phys. Rev. PRVAAH 0096-8250 90, 317 (1953). 10.1103/PhysRev.90.317
-
(1953)
Phys. Rev.
, vol.90
, pp. 317
-
-
Sharp, R.1
Horton, G.2
-
5
-
-
0001847092
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.14.36
-
J. D. Talman and W. F. Shadwick, Phys. Rev. A PLRAAN 1050-2947 14, 36 (1976). 10.1103/PhysRevA.14.36
-
(1976)
Phys. Rev. A
, vol.14
, pp. 36
-
-
Talman, J.D.1
Shadwick, W.F.2
-
6
-
-
38049123534
-
-
RMPHAT 0034-6861,. 10.1103/RevModPhys.80.3
-
S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 80, 3 (2008). 10.1103/RevModPhys.80.3
-
(2008)
Rev. Mod. Phys.
, vol.80
, pp. 3
-
-
Kümmel, S.1
Kronik, L.2
-
7
-
-
0002475001
-
-
in, edited by V. Anisimov (Gordon and Breach, Amsterdam)
-
T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Strong Correlations in Electronic Structure Calculations: Beyond the Local Density Approximations, edited by, V. Anisimov, (Gordon and Breach, Amsterdam, 2000), p. 203.
-
(2000)
Strong Correlations in Electronic Structure Calculations: Beyond the Local Density Approximations
, pp. 203
-
-
Grabo, T.1
Kreibich, T.2
Kurth, S.3
Gross, E.K.U.4
-
8
-
-
0000619142
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.83.5455
-
S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. PRLTAO 0031-9007 83, 5455 (1999). 10.1103/PhysRevLett.83.5455
-
(1999)
Phys. Rev. Lett.
, vol.83
, pp. 5455
-
-
Ivanov, S.1
Hirata, S.2
Bartlett, R.J.3
-
9
-
-
0000442705
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.83.5459
-
A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 83, 5459 (1999). 10.1103/PhysRevLett.83.5459
-
(1999)
Phys. Rev. Lett.
, vol.83
, pp. 5459
-
-
Görling, A.1
-
10
-
-
0031571921
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.79.2089
-
M. Städele, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 79, 2089 (1997). 10.1103/PhysRevLett.79.2089
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 2089
-
-
Städele, M.1
Majewski, J.A.2
Vogl, P.3
Görling, A.4
-
11
-
-
33745817836
-
Kohn-sham exchange potential for a metallic surface
-
DOI 10.1103/PhysRevLett.97.026802
-
C. Horowitz, S. Rigamonti, and C. R. Proetto, Phys. Rev. Lett. PRLTAO 0031-9007 97, 026802 (2006). 10.1103/PhysRevLett.97.026802 (Pubitemid 44036254)
-
(2006)
Physical Review Letters
, vol.97
, Issue.2
, pp. 026802
-
-
Horowitz, C.M.1
Proetto, C.R.2
Rigamonti, S.3
-
12
-
-
33846877175
-
Signatures of discontinuity in the exchange-correlation energy functional derived from the subband electronic structure of semiconductor quantum wells
-
DOI 10.1103/PhysRevLett.98.066806
-
S. Rigamonti and C. R. Proetto, Phys. Rev. Lett. PRLTAO 0031-9007 98, 066806 (2007). 10.1103/PhysRevLett.98.066806 (Pubitemid 46226901)
-
(2007)
Physical Review Letters
, vol.98
, Issue.6
, pp. 066806
-
-
Rigamonti, S.1
Proetto, C.R.2
-
13
-
-
34547303545
-
First-principles approach to noncollinear magnetism: Towards spin dynamics
-
DOI 10.1103/PhysRevLett.98.196405
-
S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordström, and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 98, 196405 (2007). 10.1103/PhysRevLett.98.196405 (Pubitemid 47139478)
-
(2007)
Physical Review Letters
, vol.98
, Issue.19
, pp. 196405
-
-
Sharma, S.1
Dewhurst, J.K.2
Ambrosch-Draxl, C.3
Kurth, S.4
Helbig, N.5
Pittalis, S.6
Shallcross, S.7
Nordstrom, L.8
Gross, E.K.U.9
-
14
-
-
34548437049
-
-
PRBMDO 0163-1829, (R). 10.1103/PhysRevB.76.100401
-
S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J. K. Dewhurst, and E. K. U. Gross, Phys. Rev. B PRBMDO 0163-1829 76, 100401 (R) (2007). 10.1103/PhysRevB.76.100401
-
(2007)
Phys. Rev. B
, vol.76
, pp. 100401
-
-
Sharma, S.1
Pittalis, S.2
Kurth, S.3
Shallcross, S.4
Dewhurst, J.K.5
Gross, E.K.U.6
-
15
-
-
37749047154
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.77.045101
-
D. Ködderitzsch, H. Ebert, and E. Engel, Phys. Rev. B PRBMDO 0163-1829 77, 045101 (2008). 10.1103/PhysRevB.77.045101
-
(2008)
Phys. Rev. B
, vol.77
, pp. 045101
-
-
Ködderitzsch, D.1
Ebert, H.2
Engel, E.3
-
16
-
-
59049096070
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.78.235123
-
E. Engel, D. Ködderitzsch, and H. Ebert, Phys. Rev. B PRBMDO 0163-1829 78, 235123 (2008). 10.1103/PhysRevB.78.235123
-
(2008)
Phys. Rev. B
, vol.78
, pp. 235123
-
-
Engel, E.1
Ködderitzsch, D.2
Ebert, H.3
-
17
-
-
0037473872
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.90.043004
-
S. Kümmel and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 90, 043004 (2003). 10.1103/PhysRevLett.90.043004
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 043004
-
-
Kümmel, S.1
Perdew, J.P.2
-
18
-
-
0345602036
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.68.035103
-
S. Kümmel and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 68, 035103 (2003). 10.1103/PhysRevB.68.035103
-
(2003)
Phys. Rev. B
, vol.68
, pp. 035103
-
-
Kümmel, S.1
Perdew, J.P.2
-
19
-
-
33745137071
-
A simple effective potential for exchange
-
DOI 10.1063/1.2213970
-
A. D. Becke and E. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 124, 221101 (2006). 10.1063/1.2213970 (Pubitemid 43893829)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.22
, pp. 221101
-
-
Becke, A.D.1
Johnson, E.R.2
-
20
-
-
0000883558
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.39.3761
-
A. D. Becke and M. R. Roussel, Phys. Rev. A PLRAAN 1050-2947 39, 3761 (1989). 10.1103/PhysRevA.39.3761
-
(1989)
Phys. Rev. A
, vol.39
, pp. 3761
-
-
Becke, A.D.1
Roussel, M.R.2
-
21
-
-
11944252202
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.45.101
-
J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A PLRAAN 1050-2947 45, 101 (1992). 10.1103/PhysRevA.45.101
-
(1992)
Phys. Rev. A
, vol.45
, pp. 101
-
-
Krieger, J.B.1
Li, Y.2
Iafrate, G.J.3
-
22
-
-
41549109757
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.77.165106
-
R. Armiento, S. Kümmel, and T. Körzdörfer, Phys. Rev. B PRBMDO 0163-1829 77, 165106 (2008). 10.1103/PhysRevB.77.165106
-
(2008)
Phys. Rev. B
, vol.77
, pp. 165106
-
-
Armiento, R.1
Kümmel, S.2
Körzdörfer, T.3
-
23
-
-
53449089716
-
-
JCPSA6 0021-9606,. 10.1063/1.2982791
-
V. N. Staroverov, J. Chem. Phys. JCPSA6 0021-9606 129, 134103 (2008). 10.1063/1.2982791
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 134103
-
-
Staroverov, V.N.1
-
24
-
-
46949088137
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.78.012501
-
M. Kodera, K. Higuchi, A. Narita, and M. Higuchi, Phys. Rev. A PLRAAN 1050-2947 78, 012501 (2008). 10.1103/PhysRevA.78.012501
-
(2008)
Phys. Rev. A
, vol.78
, pp. 012501
-
-
Kodera, M.1
Higuchi, K.2
Narita, A.3
Higuchi, M.4
-
25
-
-
44449158890
-
Virial exchange energies from model exact-exchange potentials
-
DOI 10.1063/1.2920197
-
A. P. Gaiduk and V. N. Staroverov, J. Chem. Phys. JCPSA6 0021-9606 128, 204101 (2008). 10.1063/1.2920197 (Pubitemid 351770611)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.20
, pp. 204101
-
-
Gaiduk, A.P.1
Staroverov, V.N.2
-
26
-
-
34248653730
-
Band gap calculations with Becke-Johnson exchange potential
-
DOI 10.1088/0953-8984/19/19/196208, PII S0953898407454558
-
F. Tran, P. Blaha, and K. Schwarz, J. Phys.: Condens. Matter JCOMEL 0953-8984 19, 196208 (2007). 10.1088/0953-8984/19/19/196208 (Pubitemid 46774753)
-
(2007)
Journal of Physics Condensed Matter
, vol.19
, Issue.19
, pp. 196208
-
-
Tran, F.1
Blaha, P.2
Schwarz, K.3
-
28
-
-
66649086821
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.102.226401
-
F. Tran and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 102, 226401 (2009). 10.1103/PhysRevLett.102.226401
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 226401
-
-
Tran, F.1
Blaha, P.2
-
30
-
-
0000036790
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.59.2360
-
G. Vignale and M. Rasolt, Phys. Rev. Lett. PRLTAO 0031-9007 59, 2360 (1987). 10.1103/PhysRevLett.59.2360
-
(1987)
Phys. Rev. Lett.
, vol.59
, pp. 2360
-
-
Vignale, G.1
Rasolt, M.2
-
31
-
-
0000487710
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.37.10685
-
G. Vignale and M. Rasolt, Phys. Rev. B PRBMDO 0163-1829 37, 10685 (1988). 10.1103/PhysRevB.37.10685
-
(1988)
Phys. Rev. B
, vol.37
, pp. 10685
-
-
Vignale, G.1
Rasolt, M.2
-
32
-
-
28744452202
-
Explicit inclusion of paramagnetic current density in the exchange-correlation functionals of current-density functional theory
-
DOI 10.1103/PhysRevB.71.205107, 205107
-
J. Tao, Phys. Rev. B PRBMDO 0163-1829 71, 205107 (2005). 10.1103/PhysRevB.71.205107 (Pubitemid 41755430)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.20
, pp. 1-5
-
-
Tao, J.1
-
33
-
-
28844442015
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.95.196403
-
J. Tao and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 95, 196403 (2005). 10.1103/PhysRevLett.95.196403
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 196403
-
-
Tao, J.1
Perdew, J.P.2
-
34
-
-
70349315343
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.80.032515
-
S. Pittalis, E. Räsänen, and E. K. U. Gross, Phys. Rev. A PLRAAN 1050-2947 80, 032515 (2009). 10.1103/PhysRevA.80.032515
-
(2009)
Phys. Rev. A
, vol.80
, pp. 032515
-
-
Pittalis, S.1
Räsänen, E.2
Gross, E.K.U.3
-
35
-
-
75749150573
-
-
To simplify the analysis, we assume that the highest occupied KS orbitals are nondegenerate.
-
To simplify the analysis, we assume that the highest occupied KS orbitals are nondegenerate.
-
-
-
-
36
-
-
0001713395
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.32.2010
-
M. Levy and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 32, 2010 (1985). 10.1103/PhysRevA.32.2010
-
(1985)
Phys. Rev. A
, vol.32
, pp. 2010
-
-
Levy, M.1
Perdew, J.P.2
-
37
-
-
36549100412
-
-
JCPSA6 0021-9606,. 10.1063/1.458517
-
A. D. Becke and K. E. Edgecombe, J. Chem. Phys. JCPSA6 0021-9606 92, 5397 (1990). 10.1063/1.458517
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 5397
-
-
Becke, A.D.1
Edgecombe, K.E.2
-
38
-
-
18444395863
-
-
PLRAAN 1050-2947, (R). 10.1103/PhysRevA.71.010501
-
T. Burnus, M. A. L. Marques, and E. K. U. Gross, Phys. Rev. A PLRAAN 1050-2947 71, 010501 (R) (2005). 10.1103/PhysRevA.71.010501
-
(2005)
Phys. Rev. A
, vol.71
, pp. 010501
-
-
Burnus, T.1
Marques, M.A.L.2
Gross, E.K.U.3
-
39
-
-
41449093350
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.77.115108
-
E. Räsänen, A. Castro, and E. K. U. Gross, Phys. Rev. B PRBMDO 0163-1829 77, 115108 (2008). 10.1103/PhysRevB.77.115108
-
(2008)
Phys. Rev. B
, vol.77
, pp. 115108
-
-
Räsänen, E.1
Castro, A.2
Gross, E.K.U.3
-
40
-
-
0000420113
-
-
JCPSA6 0021-9606,. 10.1063/1.464444
-
J. F. Dobson, J. Chem. Phys. JCPSA6 0021-9606 98, 8870 (1993). 10.1063/1.464444
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8870
-
-
Dobson, J.F.1
-
41
-
-
37349102304
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.76.235314
-
S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B PRBMDO 0163-1829 76, 235314 (2007). 10.1103/PhysRevB.76.235314
-
(2007)
Phys. Rev. B
, vol.76
, pp. 235314
-
-
Pittalis, S.1
Räsänen, E.2
Helbig, N.3
Gross, E.K.U.4
-
42
-
-
0030164369
-
-
CJCHAG 0008-4042,. 10.1139/v96-110
-
A. D. Becke, Can. J. Chem. CJCHAG 0008-4042 74, 995 (1996). 10.1139/v96-110
-
(1996)
Can. J. Chem.
, vol.74
, pp. 995
-
-
Becke, A.D.1
-
43
-
-
62349130792
-
-
PRBMDO 0163-1829,. 10.1103/PhysRevB.79.085316
-
S. Pittalis, E. Räsänen, C. R. Proetto, and E. K. U. Gross, Phys. Rev. B PRBMDO 0163-1829 79, 085316 (2009). 10.1103/PhysRevB.79.085316
-
(2009)
Phys. Rev. B
, vol.79
, pp. 085316
-
-
Pittalis, S.1
Räsänen, E.2
Proetto, C.R.3
Gross, E.K.U.4
-
44
-
-
36549091903
-
-
JCPSA6 0021-9606,. 10.1063/1.454274
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 88, 1053 (1988). 10.1063/1.454274
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 1053
-
-
Becke, A.D.1
-
45
-
-
0037351976
-
-
CPHCBZ 0010-4655, () 10.1016/S0010-4655(02)00686-0;
-
M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. CPHCBZ 0010-4655 151, 60 (2003) 10.1016/S0010-4655(02)00686-0
-
(2003)
Comput. Phys. Commun.
, vol.151
, pp. 60
-
-
Marques, M.A.L.1
Castro, A.2
Bertsch, G.F.3
Rubio, A.4
-
46
-
-
33747601440
-
Octopus: A tool for the application of time-dependent density functional theory
-
DOI 10.1002/pssb.200642067
-
A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, and A. Rubio, Phys. Status Solidi B PSSBBD 0370-1972 243, 2465 (2006). 10.1002/pssb.200642067 (Pubitemid 44368981)
-
(2006)
Physica Status Solidi (B) Basic Research
, vol.243
, Issue.11
, pp. 2465-2488
-
-
Castro, A.1
Appel, H.2
Oliveira, M.3
Rozzi, C.A.4
Andrade, X.5
Lorenzen, F.6
Marques, M.A.L.7
Gross, E.K.U.8
Rubio, A.9
-
47
-
-
75749116384
-
-
σ (r) includes an extra factor of 2
-
σ (r) includes an extra factor of 2.
-
-
-
-
48
-
-
75749088454
-
-
The decay of the KS orbitals in the direction of the external electric field is given by the asymptotic decay of the Airy functions.
-
The decay of the KS orbitals in the direction of the external electric field is given by the asymptotic decay of the Airy functions.
-
-
-
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