Kohn-Sham calculations with the exact functional

被引：38

作者：

Wagner, Lucas O. ^{[1
,2
,3
,4
]}

Baker, Thomas E. ^{[1
]}

Stoudenmire, E. M. ^{[1
,5
]}

Burke, Kieron ^{[1
,2
]}

White, Steven R. ^{[1
]}

机构：

[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA

[2] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

[3] Vrije Univ, FEW, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

[4] Vrije Univ, FEW, Amsterdam Ctr Multiscale Modeling, NL-1081 HV Amsterdam, Netherlands

[5] Perimeter Inst Theoret Phys, Waterloo, ON N2L 2Y5, Canada

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 04期

关键词：

EXCHANGE-CORRELATION POTENTIALS; HARTREE-FOCK; DENSITY FUNCTIONALS; ELECTRON-DENSITIES; MOLECULAR DISSOCIATION; STATIC CORRELATION; ORBITAL ENERGIES; CONVERGENCE; REPRESENTABILITY; APPROXIMATIONS;

D O I：

10.1103/PhysRevB.90.045109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

As a proof of principle, self-consistent Kohn-Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schrodinger equation many times. The density matrix renormalization group method makes this possible for one-dimensional, real-space systems of more than two interacting electrons. We illustrate and explore the convergence properties of the exact KS scheme for both weakly and strongly correlated systems. We also explore the spin-dependent generalization and densities for which the functional is ill defined.

引用

页数：15

共 50 条

[1] EXACT AND APPROXIMATE KOHN-SHAM POTENTIALS
GRITSENKO, OV
VANLEEUWEN, R
BAERENDS, EJ
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 61 - PHYS
[2] A correlation functional for use with exact exchange in Kohn-Sham density functional theory
Cafiero, M
[J]. CHEMICAL PHYSICS LETTERS, 2006, 418 (1-3) : 126 - 131
[3] Exact Kohn-Sham exchange potential in semiconductors
Stadele, M
Majewski, JA
Vogl, P
Gorling, A
[J]. PHYSICAL REVIEW LETTERS, 1997, 79 (11) : 2089 - 2092
[4] Delocalization Error and "Functional Tuning" in Kohn-Sham Calculations of Molecular Properties
Autschbach, Jochen
Srebro, Monika
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2014, 47 (08) : 2592 - 2602
[5] Kohn-Sham calculations without density functionals
Gori-Giorgi, Paola
Savin, Andreas
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
[6] Raman intensities from Kohn-Sham calculations
Stirling, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (04): : 1254 - 1262
[7] Exact and approximate Kohn-Sham potentials in ensemble density-functional theory
Yang, Zeng-hui
Trail, John R.
Pribram-Jones, Aurora
Burke, Kieron
Needs, Richard J.
Ullrich, Carsten A.
[J]. PHYSICAL REVIEW A, 2014, 90 (04):
[8] Tests of the locality of exact Kohn-Sham exchange potentials
Nesbet, RK
Colle, R
[J]. PHYSICAL REVIEW A, 2000, 61 (01): : 7
[9] Exact exchange Kohn-Sham formalism applied to semiconductors
Städele, M
Moukara, M
Majewski, JA
Vogl, P
Görling, A
[J]. PHYSICAL REVIEW B, 1999, 59 (15) : 10031 - 10043
[10] A family of model Kohn-Sham potentials for exact exchange
Staroverov, Viktor N.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (13):

← 1 2 3 4 5 →