Electron localization in clusters

Abstract

The quantum path integral molecular dynamics method was utilized to explore the compositional, structural, and size dependence of localization mode of an excess electron in ionic and hydrogen-bonded clusters, providing information on the nature of surface states and on isomerization induced by electron attachment in large finite systems.

Local Coarse-Grained Approximation to Path Integral Monte Carlo Integration for Fermion Systems

“…It needs to be pointed out that, we have used the similar technique as most pseudopotential methods, 12,13,14,15,16,17,18,19,20 but we do not recast matrix Λ or extend Λ into each imaginary time.…”

“…A few methods have been proposed to deal with the sign problem. For problems in the continuous space, there are fixed-node approximation, 5,6 released node methods, 7 exact cancelation methods with Green's function sampling, 8 multilevel blocking algorithm, 9,10 a hybrid path integral and basis set method, 11 various pseudopotential approximations, 12,13,14,15,16,17,18,19,20 the general method for replacing integration over pure states by integration over idempotent density matrices, 21 and method by introducing several images of the system, 22 global stationary phase approach. 23 There are also a number of methods for lattice models.…”