KOHN-SHAM ONE MATRICES FROM X-RAY DIFFRACTION DATA.

被引:0
|
作者
Smith, Garry T. [1 ]
Smith, Vedene H., Jr. [1 ]
机构
[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
P06.13.022
引用
收藏
页码:519 / 519
页数:1
相关论文
共 50 条
  • [31] Calculating electronic energies from Kohn-Sham effective potentials
    Morrison, RC
    Parr, RG
    ELECTRONIC DENSITY FUNCTIONAL THEORY: RECENT PROGRESS AND NEW DIRECTIONS, 1998, : 125 - 131
  • [32] Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
    Theophilou, Iris
    Lathiotakis, Nektarios N.
    Gidopoulos, Nikitas I.
    Rubio, Angel
    Helbig, Nicole
    JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (05):
  • [33] Effective one-electron potential in the Kohn-Sham molecular orbital theory
    Baerends, EJ
    Gritsenko, OV
    vanLeeuwen, R
    CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY, 1996, 629 : 20 - 41
  • [34] Crystal densities of industrial brasses from X-ray data.
    Owen, EA
    Pickup, L
    JOURNAL OF THE INSTITUTE OF METALS, 1934, 55 : 215 - 225
  • [35] PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method
    Ehlert, Christopher
    Klamroth, Tillmann
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 41 (19) : 1781 - 1789
  • [36] Complete solution to the inverse Kohn-Sham problem: From the density to the energy
    Liardi, A.
    Marino, F.
    Colo, G.
    Roca-Maza, X.
    Vigezzi, E.
    PHYSICAL REVIEW C, 2022, 105 (03)
  • [37] X-RAY DIFFRACTION DATA FROM RADIOACTIVE MATERIALS
    PEASE, RS
    REVIEW OF SCIENTIFIC INSTRUMENTS, 1955, 26 (12): : 1204 - 1204
  • [38] Two-electron valence indices from the Kohn-Sham orbitals
    Nalewajski, RF
    Mrozek, J
    Michalak, A
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 61 (03) : 589 - 601
  • [39] Inverse Kohn-Sham Equations Derived from the Density Equation Theory
    Kato, Tsuyoshi
    Nobusada, Katsuyuki
    Saito, Shinji
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2020, 89 (02)
  • [40] Comment on "Investigation of the correlation potential from Kohn-Sham perturbation theory"
    Niquet, YM
    Fuchs, M
    Gonze, X
    PHYSICAL REVIEW LETTERS, 2003, 90 (21)