Transient uniform electron gases

被引:0
|
作者
Loos, Pierre-Francois [1 ]
Seidl, Michael [2 ,3 ]
机构
[1] Univ Toulouse, Lab Chim & Phys Quant, UPS, CNRS,UMR 5626, Toulouse, France
[2] Vrije Univ, Dept Theoret Chem, FEW, Amsterdam, Netherlands
[3] Vrije Univ, Amsterdam Ctr Multiscale Modelling, FEW, Amsterdam, Netherlands
基金
欧洲研究理事会;
关键词
Density-functional theory; uniform electron gas; local-density approximation; DENSITY-FUNCTIONAL THEORY; HARTREE-FOCK; CORRELATION-ENERGY; EXCHANGE-ENERGY; ACCURATE; APPROXIMATION;
D O I
10.1080/00268976.2022.2061388
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
The uniform electron gas (UEG), a hypothetical system with finite homogenous electron density composed by an infinite number of electrons in a box of infinite volume, is the practical pillar of density-functional theory (DFT) and the foundation of the most acclaimed approximation of DFT, the local-density approximation (LDA). In the last thirty years, the knowledge of analytical parametrizations of the infinite UEG (IUEG) exchange-correlation energy has allowed researchers to perform a countless number of approximate electronic structure calculations for atoms, molecules, and solids. Recently, it has been shown that the traditional concept of the IUEG is not the unique example of UEGs, and systems, in their lowest-energy state, consisting of electrons that are confined to the surface of a sphere provide a new family of UEGs with more customisable properties. Here, we show that, some of the excited states associated with these systems can be classified as transient UEGs (TUEGs) as their electron density is only homogenous for very specific values of the radius of the sphere even though the electronic wave function is not rotationally invariant. Concrete examples are provided in the case of two-electron systems.
引用
收藏
页数:6
相关论文
共 50 条
  • [1] Uniform electron gases
    Gill, Peter M. W.
    Loos, Pierre-Francois
    THEORETICAL CHEMISTRY ACCOUNTS, 2012, 131 (01) : 1 - 9
  • [2] Uniform electron gases
    Peter M. W. Gill
    Pierre-François Loos
    Theoretical Chemistry Accounts, 2012, 131
  • [3] Modified Slater exchange potential with correct uniform electron gas limit
    Gaiduk, Alex P.
    Ryabinkin, Ilya G.
    Staroverov, Viktor N.
    CANADIAN JOURNAL OF CHEMISTRY, 2015, 93 (01) : 91 - 97
  • [4] Exchange functionals based on finite uniform electron gases
    Loos, Pierre-Francois
    JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (11):
  • [5] Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction
    Toulouse, J
    Savin, A
    Flad, HJ
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 100 (06) : 1047 - 1056
  • [6] An improved classical mapping method for homogeneous electron gases at finite temperature
    Liu, Yu
    Wu, Jianzhong
    JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (06):
  • [8] Uniform electron gases. II. The generalized local density approximation in one dimension
    Loos, Pierre-Francois
    Ball, Caleb J.
    Gill, Peter M. W.
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18):
  • [9] STATISTICAL MECHANICS OF THE UNIFORM ELECTRON GAS
    Lewin, Mathieu
    Lieb, Elliott H.
    Seiringer, Robert
    JOURNAL DE L ECOLE POLYTECHNIQUE-MATHEMATIQUES, 2018, 5 : 79 - 116
  • [10] The exchange energy of a uniform electron gas experiencing a new, flexible range separation
    Parkhill, John A.
    Chai, Jeng-Da
    Dutoi, Anthony D.
    Head-Gordon, Martin
    CHEMICAL PHYSICS LETTERS, 2009, 478 (4-6) : 283 - 286