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
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 37 条
[1]   MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].
AHLRICHS, R .
COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45
[2]   EQUATION OF STATE AND PROPERTIES OF LITHIUM [J].
BOETTGER, JC ;
TRICKEY, SB .
PHYSICAL REVIEW B, 1985, 32 (06) :3391-3398
[3]   SELF-CONSISTENT MAPW CALCULATION WITH A WARPED MUFFIN-TIN POTENTIAL .2. THE ELECTRONIC-STRUCTURE OF LI AND ITS PRESSURE-DEPENDENCE [J].
BROSS, H ;
STRYCZEK, R .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1987, 144 (02) :675-692
[4]   BAND-STRUCTURE OF LITHIUM WITH A SCREENED NONLOCAL CRYSTAL POTENTIAL [J].
BROSS, H ;
BOHN, G .
ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1975, 20 (03) :261-274
[5]  
Cizek J., 1971, International Journal of Quantum Chemistry, V5, P359, DOI 10.1002/qua.560050402
[6]  
CIZEK J, 1966, J CHEM PHYS, V45, P4256
[7]   BOUND STATES OF A MANY-PARTICLE SYSTEM [J].
COESTER, F .
NUCLEAR PHYSICS, 1958, 7 (04) :421-424
[8]   FERMI SURFACE OF LITHIUM BY POSITRON ANNIHILATION [J].
DONAGHY, JJ ;
STEWART, AT .
PHYSICAL REVIEW, 1967, 164 (02) :391-+
[9]   ABINITIO STUDY OF THE ELECTRON MOMENTUM DISTRIBUTION OF METALLIC LITHIUM [J].
DOVESI, R ;
FERRERO, E ;
PISANI, C ;
ROETTI, C .
ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1983, 51 (03) :195-203
[10]   EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS FOR PERIODIC SYSTEMS .3. GROUND-STATE PROPERTIES OF DIAMOND [J].
DOVESI, R ;
PISANI, C ;
RICCA, F ;
ROETTI, C .
PHYSICAL REVIEW B, 1980, 22 (12) :5936-5944