Tag: Theoretical and Computational Physics
Thermostat choices affect sampling in molecular dynamics simulations
What the study found Thermostat algorithms in constant-temperature molecular dynamics simulations do not all behave the same way. In this binary Lennard-Jones liquid glass-former model, the Nosé-Hoover chain and Bussi velocity-rescaling thermostats controlled temperature reliably, while the Grønbech-Jensen-Farago Langevin scheme gave the most consistent sampling of both temperature and potential energy. Why the authors say…
Hybrid scaling explains overlapping Yang-Lee critical regions
What the study found The study found that, in the overlapping critical region between classical and quantum Yang-Lee edge singularities, scaling behavior can be described by a hybrid scaling mechanism. This means scaling functions from both critical regimes apply at the same time and obey a constraint relation. Why the authors say this matters The…
