Phys Rev Lett. 2026 Jan 16;136(2):026201. doi: 10.1103/ppc1-ntn6.
ABSTRACT
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. The method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.
PMID:41616326 | DOI:10.1103/ppc1-ntn6
