Generalization of Biasing Particle Insertion and Deletion for Grand Canonical Monte Carlo Simulation

• DOI: 10.1021/acs.jctc.4c00755
• Publication Date: 2024-10-14T17:59:43Z
• Authors: Tatsushi Ikeda; Akira Nakayama
• Keywords: Particle (ecology); Grand canonical ensemble; Biasing

A general formulation of biasing particle insertion/deletion for the grand canonical Monte Carlo (GCMC) simulation is presented. The proposed unifies concepts conventional cavity- and configurational-type techniques modifies a cavity method to strictly satisfy detailed balance condition. Numerical examples this modified bias are presented Lennard-Jones fluid hydrogen adsorption on platinum surface. results obtained using compared with those various GCMC methods. Furthermore, rigorous on-the-fly on-lattice surface formulated performed comparison. numerical clearly demonstrate efficiency accuracy formulation.