Temperature dependent effective potential method for accurate free energy calculation of solids
(English)Manuscript (preprint) (Other academic)
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.
IdentifiersURN: urn:nbn:se:liu:diva-78753OAI: oai:DiVA.org:liu-78753DiVA: diva2:535558