AzTotMD 2.0: Molecular dynamics with the radiative thermostat and temperature-dependent force field (CUDA version)

Abstract

azTotMD 2.0 is a parallel molecular dynamics program which includes both conventional algorithms and a novel “radiative” thermostat and a temperature-dependent force field. The radiative thermostat is based on the black-body radiation law and acts like virtual adsorption and radiation of photons. The thermostat algorithm has complexity of O(N), it can accelerate and decelerate atoms and this action over time leads to a Maxwell-like distribution of velocities. The temperature-dependent pair potential includes atomic radii, which are functions of the thermal excitation of atoms. The combination of the radiative thermostat and the potential allows to reproduce many phenomena such as phase transitions, thermal expansion, defect formation, surface tension, vapor saturation, glass formation and devitrification.