An explicit algorithm for fully flexible unit cell simulation with recursive thermostat chains.
Through the combination of the recursive multiple thermostat (RMT) Nose-Poincare and Parrinello-Rahman methods, the recursive multiple thermostat chained fully flexible unit cell (RMT-NsigmaT) molecular dynamics method is proposed for isothermal-isobaric simulation. The RMT method is known to have the advantage of achieving the ergodicity that is required for canonical sampling of the harmonic oscillator. Thus, an explicit time integration algorithm is developed for RMT-NsigmaT. We examine the ergodicity for various parameters of RMT-NsigmaT using bulk and thin film structures with different numbers of copper atoms and thicknesses in various environments. Through the numerical simulations, we conclude that the RMT-NsigmaT method is advantageous in the cases of lower temperatures.
Jung
Kwangsub
K
School of Mechanical and Aerospace Engineering, Seoul National University, Gwanak599 Gwanak-ro, Gwanak-gu, Seoul 151-742, Republic of Korea.
Cho
Maenghyo
M