-
1
-
-
84926430846
-
DFT: A theory full of holes?
-
A. Pribram-Jones, D. A. Gross, and K. Burke, DFT: A theory full of holes?, Annu. Rev. Phys. Chem. 66, 283 (2015). ARPLAP 0066-426X 10.1146/annurev-physchem-040214-121420
-
(2015)
Annu. Rev. Phys. Chem.
, vol.66
, pp. 283
-
-
Pribram-Jones, A.1
Gross, D.A.2
Burke, K.3
-
2
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. A1133
-
-
Kohn, W.1
Sham, L.J.2
-
3
-
-
84904364234
-
Kohn-Sham calculations with the exact functional
-
L. O. Wagner, T. E. Baker, E. M. Stoudenmire, K. Burke, and S. R. White, Kohn-Sham calculations with the exact functional, Phys. Rev. B 90, 045109 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.90.045109
-
(2014)
Phys. Rev. B
, vol.90
, pp. 045109
-
-
Wagner, L.O.1
Baker, T.E.2
Stoudenmire, E.M.3
Burke, K.4
White, S.R.5
-
4
-
-
0000336180
-
Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory
-
J. P. Perdew, A. Savin, and K. Burke, Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory, Phys. Rev. A 51, 4531 (1995). PLRAAN 1050-2947 10.1103/PhysRevA.51.4531
-
(1995)
Phys. Rev. A
, vol.51
, pp. 4531
-
-
Perdew, J.P.1
Savin, A.2
Burke, K.3
-
5
-
-
35949006498
-
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
-
A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators, Phys. Rev. B 52, R5467 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.52.R5467
-
(1995)
Phys. Rev. B
, vol.52
, pp. R5467
-
-
Liechtenstein, A.I.1
Anisimov, V.I.2
Zaanen, J.3
-
6
-
-
0030528685
-
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
-
A. Georges, G. L. Kotliar, W. Krauth, and M. J. Rozenberg, Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions, Rev. Mod. Phys. 68, 13 (1996). RMPHAT 0034-6861 10.1103/RevModPhys.68.13
-
(1996)
Rev. Mod. Phys.
, vol.68
, pp. 13
-
-
Georges, A.1
Kotliar, G.L.2
Krauth, W.3
Rozenberg, M.J.4
-
7
-
-
18744370478
-
Ab initio molecular dynamics: Concepts, recent developments, and future trends
-
R. Iftimie, P. Minary, and M. E. Tuckerman, Ab initio molecular dynamics: Concepts, recent developments, and future trends, Proc. Natl. Acad. Sci. USA 102, 6654 (2005). PNASA6 0027-8424 10.1073/pnas.0500193102
-
(2005)
Proc. Natl. Acad. Sci. USA
, vol.102
, pp. 6654
-
-
Iftimie, R.1
Minary, P.2
Tuckerman, M.E.3
-
8
-
-
84937022828
-
The calculation of atomic fields
-
L. H. Thomas, The calculation of atomic fields, Math. Proc. Camb. Philos. Soc. 23, 542 (1927). MPCPCO 0305-0041 10.1017/S0305004100011683
-
(1927)
Math. Proc. Camb. Philos. Soc.
, vol.23
, pp. 542
-
-
Thomas, L.H.1
-
9
-
-
0001473913
-
Un metodo statistico per la determinazione di alcune priorieta dell'atome
-
E. Fermi, Un metodo statistico per la determinazione di alcune priorieta dell'atome, Rend. Acad. Naz. Lincei 6, 602 (1927).
-
(1927)
Rend. Acad. Naz. Lincei
, vol.6
, pp. 602
-
-
Fermi, E.1
-
10
-
-
10644250257
-
Inhomogeneous electron gas
-
P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
-
(1964)
Phys. Rev.
, vol.136
, pp. B864
-
-
Hohenberg, P.1
Kohn, W.2
-
11
-
-
0037054835
-
Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional
-
F. Tran and T. A. Wesolowski, Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional, Chem. Phys. Lett. 360, 209 (2002). CHPLBC 0009-2614 10.1016/S0009-2614(02)00852-7
-
(2002)
Chem. Phys. Lett.
, vol.360
, pp. 209
-
-
Tran, F.1
Wesolowski, T.A.2
-
12
-
-
84862560607
-
Finding Density Functionals with Machine Learning
-
J. C. Snyder, M. Rupp, K. Hansen, K.-R. Müller, and K. Burke, Finding Density Functionals with Machine Learning, Phys. Rev. Lett. 108, 253002 (2012). 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
-
13
-
-
84903362304
-
Orbital-free bond breaking via machine learning
-
J. C. Snyder, M. Rupp, K. Hansen, L. Blooston, K.-R. Müller, and K. Burke, Orbital-free bond breaking via machine learning, J. Chem. Phys. 139, 224104 (2013). JCPSA6 0021-9606 10.1063/1.4834075
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 224104
-
-
Snyder, J.C.1
Rupp, M.2
Hansen, K.3
Blooston, L.4
Müller, K.-R.5
Burke, K.6
-
14
-
-
84947256057
-
Understanding machine-learned density functionals
-
L. Li, J. C. Snyder, I. M. Pelaschier, J. Huang, U.-N. Niranjan, P. Duncan, M. Rupp, K.-R. Müller, and K. Burke, Understanding machine-learned density functionals, Int. J. Quantum Chem. 116, 819 (2016). IJQCB2 0020-7608 10.1002/qua.25040
-
(2016)
Int. J. Quantum Chem.
, vol.116
, pp. 819
-
-
Li, L.1
Snyder, J.C.2
Pelaschier, I.M.3
Huang, J.4
Niranjan, U.-N.5
Duncan, P.6
Rupp, M.7
Müller, K.-R.8
Burke, K.9
-
15
-
-
84936800623
-
Understanding kernel ridge regression: Common behaviors from simple functions to density functionals
-
K. Vu, J. C. Snyder, L. Li, M. Rupp, B. F. Chen, T. Khelif, K.-R. Mller, and K. Burke, Understanding kernel ridge regression: Common behaviors from simple functions to density functionals, Int. J. Quantum Chem. 115, 1115 (2015). IJQCB2 0020-7608 10.1002/qua.24939
-
(2015)
Int. J. Quantum Chem.
, vol.115
, pp. 1115
-
-
Vu, K.1
Snyder, J.C.2
Li, L.3
Rupp, M.4
Chen, B.F.5
Khelif, T.6
Mller, K.-R.7
Burke, K.8
-
16
-
-
4243585114
-
Gauge-Invariant Formulation of Electron Linear Transport
-
F. Sols, Gauge-Invariant Formulation of Electron Linear Transport, Phys. Rev. Lett. 67, 2874 (1991). PRLTAO 0031-9007 10.1103/PhysRevLett.67.2874
-
(1991)
Phys. Rev. Lett.
, vol.67
, pp. 2874
-
-
Sols, F.1
-
17
-
-
3442895828
-
Density Matrix Formulation for Quantum Renormalization Groups
-
S. R. White, Density Matrix Formulation for Quantum Renormalization Groups, Phys. Rev. Lett. 69, 2863 (1992). PRLTAO 0031-9007 10.1103/PhysRevLett.69.2863
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 2863
-
-
White, S.R.1
-
18
-
-
23844520141
-
The density-matrix renormalization group
-
U. Schollwöck, The density-matrix renormalization group, Rev. Mod. Phys. 77, 259 (2005). RMPHAT 0034-6861 10.1103/RevModPhys.77.259
-
(2005)
Rev. Mod. Phys.
, vol.77
, pp. 259
-
-
Schollwöck, U.1
-
19
-
-
78650755970
-
The density-matrix renormalization group in the age of matrix product states
-
U. Schollwöck, The density-matrix renormalization group in the age of matrix product states, Ann. Phys. 326, 96 (2011). APNYA6 0003-4916 10.1016/j.aop.2010.09.012
-
(2011)
Ann. Phys.
, vol.326
, pp. 96
-
-
Schollwöck, U.1
-
20
-
-
84864487701
-
One-Dimensional Continuum Electronic Structure with the Density-Matrix Renormalization Group and Its Implications for Density-Functional Theory
-
E. M. Stoudenmire, L. O. Wagner, S. R. White, and K. Burke, One-Dimensional Continuum Electronic Structure with the Density-Matrix Renormalization Group and Its Implications for Density-Functional Theory, Phys. Rev. Lett. 109, 056402 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.056402
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 056402
-
-
Stoudenmire, E.M.1
Wagner, L.O.2
White, S.R.3
Burke, K.4
-
21
-
-
84864265932
-
Reference electronic structure calculations in one dimension
-
L. O. Wagner, E. M. Stoudenmire, K. Burke, and S. R. White, Reference electronic structure calculations in one dimension, Phys. Chem. Chem. Phys. 14, 8581 (2012). PPCPFQ 1463-9076 10.1039/c2cp24118h
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 8581
-
-
Wagner, L.O.1
Stoudenmire, E.M.2
Burke, K.3
White, S.R.4
-
22
-
-
84884252665
-
Guaranteed Convergence of the Kohn-Sham Equations
-
L. O. Wagner, E. M. Stoudenmire, K. Burke, and S. R. White, Guaranteed Convergence of the Kohn-Sham Equations, Phys. Rev. Lett. 111, 093003 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111.093003
-
(2013)
Phys. Rev. Lett.
, vol.111
, pp. 093003
-
-
Wagner, L.O.1
Stoudenmire, E.M.2
Burke, K.3
White, S.R.4
-
23
-
-
84935076220
-
One-dimensional mimicking of electronic structure: The case for exponentials
-
T. E. Baker, E. M. Stoudenmire, L. O. Wagner, K. Burke, and S. R. White, One-dimensional mimicking of electronic structure: The case for exponentials, Phys. Rev. B 91, 235141 (2015). PRBMDO 1098-0121 10.1103/PhysRevB.91.235141
-
(2015)
Phys. Rev. B
, vol.91
, pp. 235141
-
-
Baker, T.E.1
Stoudenmire, E.M.2
Wagner, L.O.3
Burke, K.4
White, S.R.5
-
24
-
-
0018605084
-
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the (Equation presented)-representability problem
-
M. Levy, Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the (Equation presented)-representability problem, Proc. Natl. Acad. Sci. USA 76, 6062 (1979). PNASA6 0027-8424 10.1073/pnas.76.12.6062
-
(1979)
Proc. Natl. Acad. Sci. USA
, vol.76
, pp. 6062
-
-
Levy, M.1
-
25
-
-
33846040104
-
The Thomas-Fermi theory of atoms, molecules and solids
-
E. H. Lieb and B. Simon, The Thomas-Fermi theory of atoms, molecules and solids, Adv. Math. 23, 22 (1977). ADMTA4 0001-8708 10.1016/0001-8708(77)90108-6
-
(1977)
Adv. Math.
, vol.23
, pp. 22
-
-
Lieb, E.H.1
Simon, B.2
-
26
-
-
33846238566
-
Eine statistische methode zur bestimmung einiger eigenschaften des atoms und ihre anwendung auf die theorie des periodischen systems der elemente (A statistical method for the determination of some atomic properties and the application of this method to the theory of the periodic system of elements)
-
E. Fermi, Eine statistische methode zur bestimmung einiger eigenschaften des atoms und ihre anwendung auf die theorie des periodischen systems der elemente (A statistical method for the determination of some atomic properties and the application of this method to the theory of the periodic system of elements), Eur. Phys. J. A 48, 73 (1928).
-
(1928)
Eur. Phys. J. A
, vol.48
, pp. 73
-
-
Fermi, E.1
-
27
-
-
49449097052
-
Insights into current limitations of density functional theory
-
A. J. Cohen, P. Mori-Sánchez, and W. Yang, Insights into current limitations of density functional theory, Science 321, 792 (2008). SCIEAS 0036-8075 10.1126/science.1158722
-
(2008)
Science
, vol.321
, pp. 792
-
-
Cohen, A.J.1
Mori-Sánchez, P.2
Yang, W.3
-
28
-
-
41949121296
-
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
-
P. Mori-Sánchez, A. J. Cohen, and W. Yang, Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction, Phys. Rev. Lett. 100, 146401 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 146401
-
-
Mori-Sánchez, P.1
Cohen, A.J.2
Yang, W.3
-
29
-
-
84992127372
-
Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicaility
-
J. Erhard, P. Bleiziffer, and A. Görling, Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicaility, Phys. Rev. Lett. 117, 143002 (2016). PRLTAO 0031-9007 10.1103/PhysRevLett.117.143002
-
(2016)
Phys. Rev. Lett.
, vol.117
, pp. 143002
-
-
Erhard, J.1
Bleiziffer, P.2
Görling, A.3
-
30
-
-
84971229322
-
Many-electron expansion: A density functional hierarchy for strongly correlated systems
-
T. Zhu, P. de Silva, H. van Aggelen, and T. Van Voorhis, Many-electron expansion: A density functional hierarchy for strongly correlated systems, Phys. Rev. B 93, 201108 (2016). 2469-9950 10.1103/PhysRevB.93.201108
-
(2016)
Phys. Rev. B
, vol.93
, pp. 201108
-
-
Zhu, T.1
De Silva, P.2
Van Aggelen, H.3
Van Voorhis, T.4
-
31
-
-
84905922124
-
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
-
J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, and G. K.-L. Chan, Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy, Science 345, 640 (2014). SCIEAS 0036-8075 10.1126/science.1254419
-
(2014)
Science
, vol.345
, pp. 640
-
-
Yang, J.1
Hu, W.2
Usvyat, D.3
Matthews, D.4
Schütz, M.5
Chan, G.K.-L.6
-
32
-
-
84856635163
-
-
The truth about cats and dogs, in (IEEE, New York)
-
O. M. Parkhi, A. Vedaldi, C. V. Jawahar, and A. Zisserman, The truth about cats and dogs, in IEEE International Conference on Computer Vision (IEEE, New York, 2011).
-
(2011)
IEEE International Conference on Computer Vision
-
-
Parkhi, O.M.1
Vedaldi, A.2
Jawahar, C.V.3
Zisserman, A.4
-
34
-
-
84963949906
-
Mastering the game of go with deep neural networks and tree search
-
D. Silver, A. Huang, C. J Maddison, A. Guez, L. Sifre, G. Van Den Driessche, J. Schrittwieser, I. Antonoglou, V. Panneershelvam, M. Lanctot, Mastering the game of go with deep neural networks and tree search, Nature (London) 529, 484 (2016). NATUAS 0028-0836 10.1038/nature16961
-
(2016)
Nature (London)
, vol.529
, pp. 484
-
-
Silver, D.1
Huang, A.2
Maddison C, J.3
Guez, A.4
Sifre, L.5
Van Den Driessche, G.6
Schrittwieser, J.7
Antonoglou, I.8
Panneershelvam, V.9
Lanctot, M.10
-
35
-
-
84856512353
-
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
-
M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld, Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning, Phys. Rev. Lett. 108, 058301 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.058301
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 058301
-
-
Rupp, M.1
Tkatchenko, A.2
Müller, K.-R.3
Von Lilienfeld, O.A.4
-
36
-
-
84936847631
-
Special issue on machine learning and quantum mechanics
-
M. Rupp, Special issue on machine learning and quantum mechanics, Int. J. Quantum Chem. 115, 1003 (2015). IJQCB2 0020-7608 10.1002/qua.24955
-
(2015)
Int. J. Quantum Chem.
, vol.115
, pp. 1003
-
-
Rupp, M.1
-
37
-
-
85161148381
-
The elements of statistical learning: Data mining, inference and prediction
-
T. Hastie, R. Tibshirani, J. Friedman, and J. Franklin, The elements of statistical learning: Data mining, inference and prediction, Math. Intelligencer 27, 83 (2005).
-
(2005)
Math. Intelligencer
, vol.27
, pp. 83
-
-
Hastie, T.1
Tibshirani, R.2
Friedman, J.3
Franklin, J.4
-
38
-
-
84936751541
-
Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives
-
J. C. Snyder, M. Rupp, K.-R. Mller, and K. Burke, Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives, Int. J. Quantum Chem. 115, 1102 (2015). IJQCB2 0020-7608 10.1002/qua.24937
-
(2015)
Int. J. Quantum Chem.
, vol.115
, pp. 1102
-
-
Snyder, J.C.1
Rupp, M.2
Mller, K.-R.3
Burke, K.4
-
39
-
-
84882581023
-
Understanding and Reducing Errors in Density Functional Calculations
-
M.-C. Kim, E. Sim, and K. Burke, Understanding and Reducing Errors in Density Functional Calculations, Phys. Rev. Lett. 111, 073003 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111.073003
-
(2013)
Phys. Rev. Lett.
, vol.111
, pp. 073003
-
-
Kim, M.-C.1
Sim, E.2
Burke, K.3
-
40
-
-
0001553329
-
Bonded-atom fragments for describing molecular charge densities
-
F. L. Hirshfeld, Bonded-atom fragments for describing molecular charge densities, Theor. Chim. Acta 44, 129 (1977). TCHAAM 0040-5744 10.1007/BF00549096
-
(1977)
Theor. Chim. Acta
, vol.44
, pp. 129
-
-
Hirshfeld, F.L.1
-
42
-
-
85009724541
-
-
Calculations were performed using the itensor library
-
Calculations were performed using the itensor library: http://itensor.org/.
-
-
-
-
43
-
-
0000107179
-
Ab initio quantum chemistry using the density matrix renormalization group
-
S. R White and R. L. Martin, Ab initio quantum chemistry using the density matrix renormalization group, J. Chem. Phys. 110, 4127 (1999). JCPSA6 0021-9606 10.1063/1.478295
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 4127
-
-
White S, R.1
Martin, R.L.2
-
44
-
-
0037085855
-
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
-
G. K.-L. Chan and M. Head-Gordon, Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group, J. Chem. Phys. 116, 4462 (2002). JCPSA6 0021-9606 10.1063/1.1449459
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 4462
-
-
Chan, G.K.-L.1
Head-Gordon, M.2
-
45
-
-
85009821541
-
-
By-passing the Kohn-Sham equations with machine learning, arXiv:1609.02815
-
F. Brockherde, L. Li, K. Burke, and K.-R. Müller, By-passing the Kohn-Sham equations with machine learning, arXiv:1609.02815.
-
-
-
Brockherde, F.1
Li, L.2
Burke, K.3
Müller, K.-R.4
-
46
-
-
19644401437
-
A density functional approach to one-dimensional interacting fermions
-
R. J. Magyar and K. Burke, A density functional approach to one-dimensional interacting fermions, Phys. Rev. A 70, 032508 (2004). PLRAAN 1050-2947 10.1103/PhysRevA.70.032508
-
(2004)
Phys. Rev. A
, vol.70
, pp. 032508
-
-
Magyar, R.J.1
Burke, K.2
|