순환다중 thermostat 에 의한 (NσT) 앙상블의 분자 동역학 계산

Abstract

This is the first stage of our multistage study, of which the ultimate goal is the completion of a multiscale computing strategy for nano imprinting lithography. The first stage focuses on computational implementation of MD (Molecular Dynamics) simulation for (NσT) ensembles. The so-called RMT (Recursive Multiple Thermostats) formulation is employed for an efficient and accurate simulation of thermodynamic systems, and we demonstrate that the scheme is extremely useful for calculating some equilibrium properties of solids in an effective manner. The advantage of the scheme over Nose-Hoover Chain method is discussed in terms of computational efficiency and solution stability.