Ground-state wave functions and energies of solids

Authors
Citation
P. Fulde, Ground-state wave functions and energies of solids, INT J QUANT, 76(3), 2000, pp. 385-395
Citations number
49
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
76
Issue
3
Year of publication
2000
Pages
385 - 395
Database
ISI
SICI code
0020-7608(20000120)76:3<385:GWFAEO>2.0.ZU;2-C
Abstract
It is possible to calculate the ground-state wave function and energy of a periodic solid by applying quantum chemical methods. The accuracy achieved is comparable with that for small, molecules. The many-body problem of the correlated ground state is expressed in terms of cumulant scattering matric es. This provides a link to the method of increments which can also be deri ved from the Bethe-Goldstone equations. The theory is applied to calculate primarily the cohesive energy, but also other properties of group IV semico nductors, III-V compounds, and the ionic crystals MgO, CaO, and NiO. It is demonstrated that the scattering-matrix approach can be also applied to str ongly correlated electron systems. As a first step in that direction a diam ond lattice is considered when the bond lengths are stretched toward infini ty. (C) 2000 John Wiley & Sons, Inc.