LOCAL AND NONLOCAL RELATIVISTIC EXCHANGE-CORRELATION ENERGY FUNCTIONALS - COMPARISON TO RELATIVISTIC OPTIMIZED-POTENTIAL-MODEL RESULTS

被引：82
|
作者：
ENGEL, E
KELLER, S
BONETTI, AF
MULLER, H
DREIZLER, RM
机构：
[1] Institut fur Theoretische Physik, Universität Frankfurt, D-60054 Frankfurt am Main
来源：
PHYSICAL REVIEW A | 1995年 / 52卷 / 04期
关键词：
D O I：
10.1103/PhysRevA.52.2750
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
Relativistic corrections to the exchange-correlation energy functional of density functional theory are examined within the no-sea approximation to the full relativistic Kohn-Sham equations. We apply the relativistic optimized-potential model to spherical atoms in order to establish a comparative standard in the longitudinal exchange-only limit and use the results for an analysis of the corresponding relativistic local- and weighted-density approximations. In addition, we investigate transverse exchange and correlation contributions. A local-density approximation for the correlation energy functional is constructed from the relativistic high-density and the nonrelativistic limits and analyzed by comparison with quantum chemical data.
引用
收藏
页码：2750 / 2764
页数：15
相关论文
共 30 条
  • [1] Relativistic corrections to the exchange-correlation energy functional
    Engel, E
    Keller, S
    Dreizler, RM
    ELECTRONIC DENSITY FUNCTIONAL THEORY: RECENT PROGRESS AND NEW DIRECTIONS, 1998, : 149 - 163
  • [2] RELATIVISTIC EXCHANGE-CORRELATION POTENTIAL FOR INHOMOGENEOUS ELECTRON-SYSTEMS
    RAMANA, MV
    RAJAGOPAL, AK
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1981, 26 (03): : 470 - 471
  • [3] On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules
    Ramirez-Solis, A.
    JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (22):
  • [4] Relativistic exchange-correlation energy functional: Gauge dependence of the no-pair correlation energy
    Bonetti, AF
    Engel, E
    Dreizler, RM
    Andrejkovics, I
    Muller, H
    PHYSICAL REVIEW A, 1998, 58 (02): : 993 - 1000
  • [5] Relevance of relativistic exchange-correlation functionals and of finite nuclei in molecular density-functional calculations
    Mayer, M
    Haberlen, OD
    Rosch, N
    PHYSICAL REVIEW A, 1996, 54 (06): : 4775 - 4782
  • [6] Local energy and chemical potential equations and the exchange-correlation potential
    March, NH
    CANADIAN JOURNAL OF CHEMISTRY, 1996, 74 (06) : 969 - 975
  • [7] Superconductivity in LaO: a density functional theory study with local, semilocal, and nonlocal exchange-correlation functionals
    Habeeb-ur-Rehman, Habeeb-ur-
    Shahbaz, Muhammad
    Afaq, A.
    PHYSICA SCRIPTA, 2024, 99 (11)
  • [8] Rotational g tensors calculated using hybrid exchange-correlation functionals with the optimized effective potential approach
    Lutnæs, Ola B.
    Teale, Andrew M.
    Helgaker, Trygve
    Tozer, David J.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (03) : 827 - 834
  • [9] The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
    Arbuznikov, AV
    Kaupp, M
    CHEMICAL PHYSICS LETTERS, 2003, 381 (3-4) : 495 - 504
  • [10] Relativistic short-range exchange energy functionals beyond the local-density approximation
    Paquier, Julien
    Giner, Emmanuel
    Toulouse, Julien
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (21): : 214106
123