Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5391836 | Chemical Physics Letters | 2006 | 7 Pages |
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
Ll. Uranga-Piña, A. MartÃnez-Mesa, J. Rubayo-Soneira, G. Rojas-Lorenzo,