Phys. Rev. B 81, 172301 (2010) - Calculating the anharmonic free energy from first principles

Calculating the anharmonic free energy from first principles

Zhongqing Wu

Phys. Rev. B 81, 172301 – Published 7 May 2010

Abstract

We developed a method to calculate the anharmonic free energy without requiring any adjustable parameter. The requisite computations are first-principles quasiharmonic calculations plus an additional Canonical (NVT) ensemble first-principles molecular-dynamics simulation and, therefore, are affordable. The thermodynamic properties of diamond and MgO at high temperature improve substantially after including the anharmonic free energy.

Received 8 January 2010

DOI:https://doi.org/10.1103/PhysRevB.81.172301

©2010 American Physical Society

Authors & Affiliations

Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, California 90089-0242, USA

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Issue

Vol. 81, Iss. 17 — 1 May 2010

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