Wednesday, March 6, 2013

1303.1145 (Olle Hellman et al.)

Temperature dependent effective potential method for accurate free
energy calculations of solids
   [PDF]

Olle Hellman, Peter Steneteg, Igor A. Abrikosov, Sergei I. Simak
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. The formalism and the numerical aspects of the technique are described in details. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within \emph{ab initio} and classical molecular dynamics frameworks. In particular, we examine from first-principles the behavior of force constants upon the dynamical stabilization of body centered phase of Zr, and show that they become more localized. We also calculate phase diagram for $^4$He modeled with the Aziz \emph{et al.} potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.
View original: http://arxiv.org/abs/1303.1145

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