KINETIC AND EXCHANGE ENERGY DENSITY FUNCTIONALS FOR FINITE SYSTEMS

被引:0
|
作者
SAMANTA, A
GHOSH, SK
机构
关键词
D O I
暂无
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We propose a new model for the Fermi correlation function for a pair of electrons of the same spin in a system with a finite number of electrons. Using this correlation function, we have derived new expressions for the exchange and kinetic energy density for several atomic systems show good agreement, thus demonstrating the accuracy of prediction of the proposed model.
引用
收藏
页码:2257 / 2265
页数:9
相关论文
共 50 条
  • [31] Retraction Note: Quasi-dimensional models applied to kinetic and exchange energy density functionals
    Vittoria Urso
    Lucian A. Constantin
    The European Physical Journal B, 2022, 95
  • [32] CONJOINT GRADIENT CORRECTION TO THE HARTREE-FOCK KINETIC-ENERGY AND EXCHANGE-ENERGY DENSITY FUNCTIONALS
    LEE, H
    LEE, CT
    PARR, RG
    PHYSICAL REVIEW A, 1991, 44 (01): : 768 - 771
  • [33] Relevance of the Pauli kinetic energy density for semilocal functionals
    Patra, Bikash
    Jana, Subrata
    Constantin, Lucian A.
    Samal, Prasanjit
    PHYSICAL REVIEW B, 2019, 100 (15)
  • [34] Semilocal Kinetic Energy Density Functionals on Atoms and Diatoms
    Wang, Tingwei
    Luo, Kai
    Lu, Ruifeng
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (12) : 5176 - 5187
  • [35] libKEDF: An Accelerated Library of Kinetic Energy Density Functionals
    Dieterich, Johannes M.
    Witt, William C.
    Carter, Emily A.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (17) : 1552 - 1559
  • [36] A study of kinetic energy density functionals:: A new proposal
    Garcia-Aldea, D.
    Alvarellos, J. E.
    ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B, 2005, 4A-4B : 1462 - 1466
  • [37] Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels
    Xu, Qiang
    Lv, Jian
    Wang, Yanchao
    Ma, Yanming
    PHYSICAL REVIEW B, 2020, 101 (04)
  • [38] Fully nonlocal kinetic energy density functionals:: A proposal and a general assessment for atomic systems
    Garcia-Aldeaa, David
    Alvarellos, J. E.
    JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (07):
  • [39] Coulomb-attenuated exchange energy density functionals
    Gill, PMW
    Adamson, RD
    Pople, JA
    MOLECULAR PHYSICS, 1996, 88 (04) : 1005 - 1009
  • [40] Relationships between the zeroth-order kinetic and exchange-energy functionals and the average electron density
    Tao, JM
    Li, GB
    PHYSICA SCRIPTA, 1997, 56 (05): : 430 - 432