AB-INITIO CORRELATION CALCULATION FOR METALLIC LITHIUM

被引:18
|
作者
HEILINGBRUNNER, A
STOLLHOFF, G
机构
[1] Max Planck Institut für Festkörperforschung, 7000 Stuttgart 80
来源
JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 09期
关键词
D O I
10.1063/1.465823
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
Ab initio correlation calculations for the ground state of metallic lithium are reported. They are based on Hartree-Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a real space representation, but sizeable corrections to the linearized coupled cluster approximation are expected for the energy. Other quantities such as charge distribution, equilibrium distance, and bulk modulus are given as well.
引用
收藏
页码:6799 / 6809
页数:11
相关论文
共 50 条
  • [21] MODEL FOR AB-INITIO CALCULATION OF SOME SOLVENT EFFECTS
    HYLTON, J
    CHRISTOF.RE
    HALL, GG
    CHEMICAL PHYSICS LETTERS, 1974, 24 (04) : 501 - 504
  • [22] SIMPLIFIED AB-INITIO METHOD CALCULATION OF LINEAR POLARIZABILITY
    BROWN, RD
    WILLIAMS, GR
    AUSTRALIAN JOURNAL OF CHEMISTRY, 1973, 26 (05) : 921 - 925
  • [23] OXYGEN BINDING TO MANGANESE PORPHYRIN - AB-INITIO CALCULATION
    DEDIEU, A
    ROHMER, MM
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (24) : 8050 - 8051
  • [24] Ab-initio X-H potentials calculation
    Jaidane, N
    Benlakhdar, Z
    Gritli, H
    12TH SYMPOSIUM AND SCHOOL ON HIGH-RESOLUTION MOLECULAR SPECTROSCOPY, 1997, 3090 : 121 - 124
  • [25] Ab-initio Calculation of ZnGeAs2 Semiconductor
    Tripathy, S. K.
    Kumar, V.
    SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B, 2014, 1591 : 1084 - 1086
  • [26] AB-INITIO CALCULATION OF ROVIBRONIC TRANSITION SPECTRA OF CAH
    LEININGER, T
    JEUNG, GH
    JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (10): : 3942 - 3949
  • [27] AB-INITIO CALCULATION OF THE PROPERTIES OF THE GD(0001) SURFACE
    BYLANDER, DM
    KLEINMAN, L
    PHYSICAL REVIEW B, 1994, 50 (07): : 4996 - 4999
  • [28] AB-INITIO CALCULATION OF SURFACE PHONONS IN GAAS(110)
    FRITSCH, J
    PAVONE, P
    SCHRODER, U
    PHYSICAL REVIEW LETTERS, 1993, 71 (25) : 4194 - 4197
  • [29] Ab-initio calculation of the lattice relaxation in dilute alloys
    Papanikolaou, N
    Stefanou, N
    Zeller, R
    Dederichs, PH
    STABILITY OF MATERIALS, 1996, 355 : 419 - 424
  • [30] AB-INITIO CALCULATION OF ENVELOPES FOR MACROMOLECULES BY MAXIMISATION OF LIKELIHOOD
    Petrova, T. E.
    Lunin, V. Y.
    Podjarny, A. D.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1999, 55 : 183 - 183