화학공학소재연구정보센터
Journal of Chemical Physics, Vol.104, No.11, 4077-4082, 1996
Ab-Initio Path-Integral Molecular-Dynamics - Basic Ideas
The essential ideas underlying ab initio Bath integral molecular dynamics and its efficient numerical implementation are discussed. In this approach the nuclei are treated as quantum particles within the path integral formulation of quantum statistical mechanics. The electronic degrees of freedom are treated explicitly based on state-of-the-art electronic structure theory. This renders ab,initio simulations of quantum systems possible without recourse to model potentials. A combined extended Lagrangian for both quantum nuclei and electrons defines a dynamical system and yields molecular dynamics trajectories that can be analyzed to obtain quantum statistical expectation values of time-independent Operators. The methodology can be applied to a wide range of fields addressing problems in molecular and condensed matter chemistry and physics.