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- Hellman, Olle, et al.
(author)
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Temperature dependent effective potential method for accurate free energy calculation of solids
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Other publication (other academic/artistic)abstract
- We have developed a thorough and accurate method of determining anharmonic free energies. The technique is based in ab initio molecular dynamics and map a model Hamiltonian to the fully anharmonic system. We can accurately deal with low-symmetry systems, such as random alloys. The formalism and the numerics are described in great detail. A number of practical examples are given, and favourable results are presented, both with respect to experiment and established techniques.
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