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Showing 1 to 4 of 4 for “"vibrational self-consistent field (VSCF)"”.
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Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene
… energy surface, and secondly the use of a vibrational self-consistent field (VSCF) approach to investigate the effects of nuclear motion and anharmonicity in crystal systems, which involves a local exploration of the Born-Oppenheimer energy surface. The AIRSS crystal structure prediction …
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Investigating anharmonic effects in condensed matter systems
… effects can be significant in many cases. A vibrational self-consistent field (VSCF) method is used as the basis for these calculations, which is then improved and applied to a variety of solid state systems. Firstly, work done to improve the efficiency of the VSCF method is presented. The …
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Diagrammatic many-body methods for anharmonic molecular vibrational properties
… Dyson equation formalism for the single-particle vibrational Green's function and the many-body perturbation theory for the total zero-point energy. Unlike similar methods based on the vibrational self-consistent field (VSCF) approximation, these XVSCF and XVMP2 methods are guaranteed to be …
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Vibrational many-body methods for molecules and extended systems
"Vibrational many-body methods for molecules and extended systems have been developed that can account for the effects of anharmonicity in the potential energy surfaces (PESs) on energies and other observable properties. For molecules, we present a general scheme to calculate anharmonic vibrational …