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• W1978368709 abstract "Short-range, many-body forces owing to overlap of the electronic shells of atoms are studied. The requirement that the wave functions of neighboring atoms of a crystal be orthogonal leads to the appearance of terms in the potential energy that depend on the coordinates of three, four, etc., nearest atoms. An expression is found for the energy of the electron subsystem of a crystal in the Hartree-Fock approximation for a basis of atomic orbitals that are strictly orthogonal at different crystal sites. The short-range, three-particle potential is calculated from first principles and a simplified form is proposed for it. The three-body forces owing to orthogonalization of the wave functions change the dispersion curves for all k and, in particular, violate the Cauchy relation. Good agreement between the theoretical and experimental deviations from the Cauchy relation for Ar is found over a wide range of pressures." @default.
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• W1978368709 date "2011-05-01" @default.
• W1978368709 modified "2023-09-25" @default.
• W1978368709 title "Ab initio calculations of three-body interactions in cryocrystals under pressure" @default.
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• W1978368709 doi "https://doi.org/10.1063/1.3597613" @default.
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