Relationship between the effective potentials determining the density and the pair density

被引:1
|
作者
Nagy, A. [1 ]
机构
[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary
关键词
Pair density functional theory; Density functional theory; Spherically and system-averaged pair density; Pauli potential; N-PARTICLE DENSITIES; FUNCTIONAL THEORY; KINETIC-ENERGY; MATRICES; REPRESENTABILITY;
D O I
10.1016/j.comptc.2012.08.035
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A link between density and pair density functional theories is presented. The method of Levy, Perdew and Sahni is used to derive a relationship between the effective potentials of the Euler equation of the density functional theory and the Pauli potential of the pair density functional theory and between the effective potential for the spherically and system-averaged pair density and the Pauli potential of the pair density functional theory. These expressions can be considered constraints that the Pauli potential and the effective potentials should fulfil. They might be very useful in constructing approximations. (c) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码:97 / 100
页数:4
相关论文
共 50 条
  • [41] Density and pair-density scaling for deriving the Euler equation in density-functional and pair-density-functional theory
    Nagy, A.
    PHYSICAL REVIEW A, 2011, 84 (03)
  • [42] ASYMMETRIC RARE-GAS PAIR POTENTIALS FROM ENERGY DENSITY FUNCTIONALS
    DONNAMARIA, MC
    GLOSSMAN, MD
    ALONSO, JA
    JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11): : 6637 - 6644
  • [43] Relationship of effective wave functions and the density matrix formalism
    V. N. Ivanov
    Russian Physics Journal, 1998, 41 (7) : 667 - 671
  • [44] Synergy between pair coupled cluster doubles and pair density functional theory
    Garza, Alejandro J.
    Bulik, Ireneusz W.
    Henderson, Thomas M.
    Scuseria, Gustavo E.
    JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (04):
  • [45] Calculation of pair correlations in a high-density electron gas:: Constraints for effective interparticle potentials -: art. no. 075117
    Muiño, RD
    Nagy, I
    Echenique, PM
    PHYSICAL REVIEW B, 2005, 72 (07):
  • [46] Influence of solvent quality on effective pair potentials between polymers in solution
    Krakoviack, V
    Hansen, JP
    Louis, AA
    PHYSICAL REVIEW E, 2003, 67 (04):
  • [47] EFFECTIVE PAIR POTENTIALS AND THE PROPERTIES OF WATER
    WATANABE, K
    KLEIN, ML
    CHEMICAL PHYSICS, 1989, 131 (2-3) : 157 - 167
  • [48] Effective pair potentials for spherical nanoparticles
    van Zon, Ramses
    JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2009,
  • [49] Effective pair potentials and structure of water
    Cordeiro, JMM
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1999, 54 (05): : 311 - 316
  • [50] Direct method for optimized effective potentials in density-functional theory
    Yang, WT
    Wu, Q
    PHYSICAL REVIEW LETTERS, 2002, 89 (14)