Markov chain algorithms for canonical ensemble simulation (Q1115083)

Detailed algorithms of two Markov chain methods - MC2 and MC2R - for the canonical ensemble simulation are presented. The methods are compared with the Metropolis Monte Carlo (MMC) method and the molecular dynamics method. For equilibrium states the algorithm MC2R is more efficient than the algorithm MMC. The molecular dynamics method allows larger average displacements of atoms per time step than the Markov chain methods. The algorithm MC2 can also work very efficiently as an algorithm for minimizing the total potential energy of the system.