期刊
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
卷 21, 期 13-14, 页码 2204-2214出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217979207043592
关键词
ab-initio calculation; electron correlations; method of increments; mercury
The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.
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