Expansions of density functionals in terms of homogeneous functionals: Justification and nonlocal representation of the kinetic energy, exchange energy, and classical Coulomb repulsion energy for atoms

被引:81
|
作者
Liu, SB
Parr, RG
机构
[1] Department of Chemistry, University of North Carolina, Chapel Hill, NC
来源
PHYSICAL REVIEW A | 1997年 / 55卷 / 03期
关键词
D O I
10.1103/PhysRevA.55.1792
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
For atoms or molecules, a general argument is given justifying expanding well behaved density functionals in series of functionals that are homogeneous to different degrees with respect to density scaling. Employing only appropriate local homogeneous functionals (rho(k)), few-term fits of atomic Hartree-Fock T[rho], E(x)[rho], and J[rho] (kinetic energy, exchange energy, and classical Coulomb repulsion energy density functionals) an shown to give excellent results, as do self-consistent calculations on atoms using this E(x)[rho] plus an rarlier obtained representation of E(c)[rho]. The representations may be local (as the one for E(c)) or nonlocal, where nonlocal products of two or more [rho(k)] can be included.
引用
收藏
页码:1792 / 1798
页数:7
相关论文
共 50 条
  • [21] Nonlocal kinetic energy functionals by functional integration
    Mi, Wenhui
    Genova, Alessandro
    Pavanello, Michele
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (18):
  • [22] Functionals of the square kinetic energy density
    Maximoff, SN
    Ernzerhof, M
    Scuseria, GE
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (07): : 3074 - 3080
  • [23] Truncated nonlocal kinetic energy density functionals for simple metals and silicon
    Sun, Liang
    Li, Yuanbo
    Chen, Mohan
    [J]. Physical Review B, 2023, 108 (07)
  • [24] RELATIONSHIPS BETWEEN THE TERMS IN THE GRADIENT EXPANSION - KINETIC AND EXCHANGE ENERGY FUNCTIONALS
    PATHAK, RK
    GADRE, SR
    [J]. PHYSICAL REVIEW A, 1982, 25 (06): : 3426 - 3428
  • [25] Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
    Perdew, John P.
    Constantin, Lucian A.
    [J]. PHYSICAL REVIEW B, 2007, 75 (15)
  • [26] NONLOCAL APPROXIMATION TO THE EXCHANGE AND KINETIC-ENERGY FUNCTIONALS - APPLICATION TO METALLIC CLUSTERS
    GLOSSMAN, MD
    RUBIO, A
    BALBAS, LC
    ALONSO, JA
    SERRA, L
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1993, 45 (04) : 333 - 347
  • [27] Nonlocal energy density functionals for low-energy nuclear structure
    Raimondi, F.
    Bennaceur, K.
    Dobaczewski, J.
    [J]. JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS, 2014, 41 (05)
  • [28] Expansions of the correlation-energy density functional E(c)[rho] and its kinetic-energy component T-c[rho] in terms of homogeneous functionals
    Liu, SB
    Parr, RG
    [J]. PHYSICAL REVIEW A, 1996, 53 (04): : 2211 - 2219
  • [29] COMPARISON OF KINETIC-ENERGY DENSITY FUNCTIONALS
    THAKKAR, AJ
    [J]. PHYSICAL REVIEW A, 1992, 46 (11): : 6920 - 6924
  • [30] Density Scaling of Noninteracting Kinetic Energy Functionals
    Borgoo, Alex
    Tozer, David J.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (05) : 2250 - 2255