Direct evaluation of free energy for large system through structure integration approach

J Phys Condens Matter. 2015 Sep 30;27(38):385201. doi: 10.1088/0953-8984/27/38/385201. Epub 2015 Sep 8.

Abstract

We propose a new approach, 'structure integration', enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based simulation, we find that the present method evaluates configurational free energy accurately in disorder states above critical temperature.