An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+
作者： Charusita Chakravarty , Darı́o A. Estrin , Ruben O. Weht , Jorge Kohanoff
DOI: 10.1063/1.476331
关键词:
摘要: A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees freedom are treated quantum mechanically is presented. The scheme combines a path integral description variables with first-principles adiabatic structure. problem solved ground state within density functional approach, orbitals expanded localized (Gaussian) basis set. discretized computed by METROPOLIS Monte Carlo sampling technique on normal modes isomorphic ring polymer. An effective short-time action correct to order τ4 used. validity performance tested studying two small lithium clusters, namely Li4 Li5+. Structural properties this fully quantum-mechanical presented compared those obtained classical nuclei approximation. Quantum delocalization effects ...
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