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  • Hellman, Olle, et al. (author)
  • Temperature dependent effective potential method for accurate free energy calculation of solids
  • 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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Type of publication
other publication (1)
Type of content
other academic/artistic (1)
Author/Editor
Steneteg, Peter (1)
Hellman, Olle (1)
Abrikosov, Igor (1)
Simak, Sergey (1)
University
Linköping University (1)
Language
English (1)

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