It is shown that a local MP2 approach can be conveniently adopted as a first step towards the post-Hartree–Fock description of crystalline solids. The relation of a new periodic MP2 code (CRYSCOR) to a classical Hartree–Fock program (CRYSTAL) is outlined. As an illustration, the case of LiH, a prototypical ionic crystal, is treated in some detail by analyzing the effect of the perturbative correction on equilibrium geometry, lattice energy and electron distribution (X-ray structure factors, directional Compton profiles), with reference to experimental data.
Beyond a Hartree-Fock description of crystalline solids: the case of lithium hydride
CASASSA, Silvia Maria;HALO, MIGEN;MASCHIO, LORENZO;ROETTI, Carla;PISANI, Cesare
2007-01-01
Abstract
It is shown that a local MP2 approach can be conveniently adopted as a first step towards the post-Hartree–Fock description of crystalline solids. The relation of a new periodic MP2 code (CRYSCOR) to a classical Hartree–Fock program (CRYSTAL) is outlined. As an illustration, the case of LiH, a prototypical ionic crystal, is treated in some detail by analyzing the effect of the perturbative correction on equilibrium geometry, lattice energy and electron distribution (X-ray structure factors, directional Compton profiles), with reference to experimental data.
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