Ab initio correlation calculation for metallic lithium

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...

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Veröffentlicht in:The Journal of chemical physics 1993-11, Vol.99 (9), p.6799-6809
Hauptverfasser: HEILINGBRUNNER, A, STOLLHOFF, G
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STOLLHOFF, G
description 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.
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language eng
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subjects Applied sciences
Collective effects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Crystal binding
cohesive energy
Crystalline state (including molecular motions in solids)
Electron states
Exact sciences and technology
Exchange, correlation, dielectric and magnetic functions, plasmons
Metals. Metallurgy
Physics
Structure of solids and liquids
crystallography
title Ab initio correlation calculation for metallic lithium
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