Abstract
We extend a recently proposed approach to determine the absolute free energy of crystalline phases [Phys. Rev. E 92, 022103 (2015)] to systems with continuous and orientation-dependent potentials. The method is based on the Monte Carlo thermodynamic integration method, and it provides a general procedure to obtain a simple, analytical, and exact reference free energy, together with an easy and accurate thermodynamic coupling integral. The approach is free from the difficulties of the standard method based on the harmonic coupling potential. A comparative discussion of both approaches is provided.
- Received 19 July 2016
- Revised 22 December 2016
DOI:https://doi.org/10.1103/PhysRevE.95.032140
©2017 American Physical Society