Ab initio Monte Carlo simulated annealing method

Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters

“…Hammes-Schiffer and Andersen [ 106] have done simulated annealing MD calculations on small lithium clusters using the general Hartree-Fock theory with STO-3G basis sets. Keshari and Ishikawa [107] have employed ab initio simulated annealing in MC calculations using the HF method to determine conflgurational energies. After minima have been determined, accurate energy ordering of each configuration can be determined in MP2 and MP4 calculations employing larger basis sets.…”

Ab initio Monte Carlo Investigations of Small Lithium Clusters

“…The concept of combining a first-principles calculation of energies with a Monte Carlo scheme is not a novel one. Recently, structural properties of Li 5 H have been examined [10] using an MC sampling of the nuclei with a second-order Mo È ller-Plesset (MP2) treatment of electronic structure. Other investigations [11 to 13] have used perturbative or hybrid first-principles methods in classical Monte Carlo simulations to study the interactions of various ions with water clusters.…”

First-Principles Monte Carlo simulated annealing study of the structures and properties of hydrogenated lithium clusters

“…Kato et al [5] have studied the electronic structure of Li,H, clusters (m 4 n 4 4) using the HF and CI methods with a 5-21G basis set. In a previous study [6], we have investigated the minimum-energy structures of a hydrogenated lithium cluster, Li5H using the first-principles Monte Carlo (MC) simulated annealing method.…”

“…Recently, a number of simulation algorithms have been developed and applied to the study of the structure and dynamics of the metal and semiconductor clusters. Among these are the Monte Carlo (MC) [6,9] and molecular dynamics (MD) [ 10-131 simulated annealing algorithms to locate the global minimum energy structure. The former attempts to locate the global minimum by searching configuration space (i.e., by sampling canonical ensemble) using the MC approach known as simulated annealing [7,14,15].…”

“…In a previous study [6], we have investigated the minimum-energy structures of a hydrogenated lithium cluster, Li5H using the first-principles Monte Carlo (MC) simulated annealing method.…”