Conditional probability density functional theory

被引:7
作者
Pederson, Ryan [1 ]
Chen, Jielun [1 ]
White, Steven R. [1 ]
Burke, Kieron [1 ,2 ]
机构
[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA
[2] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
关键词
TOP PAIR-DENSITY; ASYMPTOTIC-BEHAVIOR; EXCHANGE; ENERGY; SYSTEMS; MATRICES;
D O I
10.1103/PhysRevB.105.245138
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT calculations. By directly calculating CP densities, we bypass the need for an approximate XC energy functional. In this paper we discuss and derive several key properties of the CP density and corresponding CP-KS potential. Illustrative examples are used throughout to help guide the reader through the various concepts and theory presented. We explore a suitable CP-DFT approximation and discuss exact conditions, limitations, and results for selected examples.
引用
收藏
页数:16
相关论文
共 65 条
[1]   Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction [J].
Abedi, Ali ;
Maitra, Neepa T. ;
Gross, E. K. U. .
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (22)
[2]   Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function [J].
Abedi, Ali ;
Maitra, Neepa T. ;
Gross, E. K. U. .
PHYSICAL REVIEW LETTERS, 2010, 105 (12)
[3]   Ultrafast dynamics with the exact factorization [J].
Agostini, Federica ;
Gross, E. K. U. .
EUROPEAN PHYSICAL JOURNAL B, 2021, 94 (09)
[4]   The standard mean-field treatment of inter-particle attraction in classical DFT is better than one might expect [J].
Archer, Andrew J. ;
Chacko, Blesson ;
Evans, Robert .
JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (03)
[5]   Quantum Monte Carlo and Related Approaches [J].
Austin, Brian M. ;
Zubarev, Dmitry Yu. ;
Lester, William A., Jr. .
CHEMICAL REVIEWS, 2012, 112 (01) :263-288
[6]   Accurate correlation energies in one-dimensional systems from small system-adapted basis functions [J].
Baker, Thomas E. ;
Burke, Kieron ;
White, Steven R. .
PHYSICAL REVIEW B, 2018, 97 (08)
[7]   One-dimensional mimicking of electronic structure: The case for exponentials [J].
Baker, Thomas E. ;
Stoudenmire, E. Miles ;
Wagner, Lucas O. ;
Burke, Kieron ;
White, Steven R. .
PHYSICAL REVIEW B, 2015, 91 (23)
[8]   Coupled-cluster theory in quantum chemistry [J].
Bartlett, Rodney J. ;
Musial, Monika .
REVIEWS OF MODERN PHYSICS, 2007, 79 (01) :291-352
[9]   Why semilocal functionals work: Accuracy of the on-top pair density and importance of system averaging [J].
Burke, K ;
Perdew, JP ;
Ernzerhof, M .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (10) :3760-3771
[10]   Perspective on density functional theory [J].
Burke, Kieron .
JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (15)