Article ID Journal Published Year Pages File Type
5391836 Chemical Physics Letters 2006 7 Pages PDF
Abstract
We examine two standard methods to incorporate quantum effects in classical molecular dynamics simulations of quantum solids. An alternative approach is proposed which accounts for the characteristic frequency and anharmonicity of lattice vibrations. Within this approach normal solid-like structure is achieved while lattice symmetry is preserved.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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