Pair density functional theory for excited states of Coulomb systems

被引：0

作者：

Á. Nagy

机构：

[1] University of Debrecen,Department of Theoretical Physics

来源：

Theoretical Chemistry Accounts | 2023年 / 142卷

关键词：

Pair density functional theory; Excited states; Coulomb systems; Pauli potential; Euler equation;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Pair density functional theory is extended to excited states of Coulomb systems. It is shown that the pair density determines the Hamiltonian of the Coulomb system. A universal kinetic energy functional appropriate for the ground and all bound excited states is defined. The Euler equation can be rewritten as a two-particle auxiliary equation in which the unknown Pauli-like potential should be approximated.

引用

共 50 条

[1] Pair density functional theory for excited states of Coulomb systems
Nagy, A.
THEORETICAL CHEMISTRY ACCOUNTS, 2023, 142 (08)
[2] Density Functional Theory of Highly Excited States of Coulomb Systems
Nagy, Agnes
COMPUTATION, 2021, 9 (06)
[3] Time-independent density functional theory for degenerate excited states of Coulomb systems
P. W. Ayers
M. Levy
Á. Nagy
Theoretical Chemistry Accounts, 2018, 137
[4] Time-independent density-functional theory for excited states of Coulomb systems
Ayers, Paul W.
Levy, Mel
Nagy, Agnes
PHYSICAL REVIEW A, 2012, 85 (04):
[5] Time-independent density functional theory for degenerate excited states of Coulomb systems
Ayers, P. W.
Levy, M.
Nagy, A.
THEORETICAL CHEMISTRY ACCOUNTS, 2018, 137 (11)
[6] Density functional theory from spherically symmetric densities: Ground and excited states of Coulomb systems
Nagy, A.
JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (04):
[7] Density functional theory for excited states
Nagy, A
ADVANCES IN QUANTUM CHEMISTRY, VOL. 29: ELECTRONIC STRUCTURE OF CLUSTERS, 1997, 29 : 159 - 178
[8] Excited states in density functional theory
Nagy, A
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, 70 (4-5) : 681 - 691
[9] An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory
Holzer, Christof
JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (18):
[10] Quantal density functional theory of excited states
Sahni, V
Massa, L
Singh, R
Slamet, M
PHYSICAL REVIEW LETTERS, 2001, 87 (11) : 113002 - 113002

← 1 2 3 4 5 →