title: Efficient approach to the free energy of crystals via Monte Carlo simulations.
abstract: We present a general approach to compute the absolute free energy of a system of particles with constrained center of mass based on the Monte Carlo thermodynamic coupling integral method. The version of the Frenkel-Ladd approach [J. Chem. Phys. 81, 3188 (1984)]JCPSA60021-960610.1063/1.448024, which uses a harmonic coupling potential, is recovered. Also, we propose a different choice, based on one-particle square-well coupling potentials, which is much simpler, more accurate, and free from some of the difficulties of the Frenkel-Ladd method. We apply our approach to hard spheres and compare with the standard harmonic method.
authors.affiliation: Departamento de Física Teórica de la Materia Condensada and Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid, E-28049, Madrid, Spain.
authors.forename: G
authors.initials: G
authors.lastname: Navascués
authors.affiliation: Departamento de Física Teórica de la Materia Condensada, Instituto de Física de la Materia Condensada (IFIMAC) and Instituto de Ciencia de Materiales Nicolás Cabrera, Universidad Autónoma de Madrid, E-28049, Madrid, Spain.
authors.forename: E
authors.initials: E
authors.lastname: Velasco