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Ground-state wave functions and energies of solids

✍ Scribed by Peter Fulde

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 225 KB
Volume: 76
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)76:3<385::aid-qua7>3.0.co;2-h

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✦ Synopsis

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 matrices. This provides a link to the method of increments which can also be derived from the Bethe᎐Goldstone equations. The theory is applied to calculate primarily the cohesive energy, but also other properties of group IV semiconductors, III᎐V compounds, and the ionic crystals MgO, CaO, and NiO. It is demonstrated that the scattering-matrix approach can be also applied to strongly correlated electron systems. As a first step in that direction a diamond lattice is considered when the bond lengths are stretched toward infinity.

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