ON THE CALCULATION OF DYNAMICAL PROPERTIES OF SOLVATED ELECTRONS BY MAXIMUM-ENTROPY ANALYTIC CONTINUATION OF PATH-INTEGRAL MONTE-CARLO DATA

Authors
GALLICCHIO E BERNE BJ
Citation
E. Gallicchio et Bj. Berne, ON THE CALCULATION OF DYNAMICAL PROPERTIES OF SOLVATED ELECTRONS BY MAXIMUM-ENTROPY ANALYTIC CONTINUATION OF PATH-INTEGRAL MONTE-CARLO DATA, The Journal of chemical physics, 105(16), 1996, pp. 7064-7078
Citations number
60
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
105
Issue
16
Year of publication
1996
Pages
7064 - 7078
Database
ISI
SICI code
0021-9606(1996)105:16<7064:OTCODP>2.0.ZU;2-O
Abstract
The maximum entropy analytic continuation method, to determine the dyn amical properties of a solvated electron from equilibrium path integra l Monte Carlo data, is applied to the calculation of the optical absor ption spectra, real time correlation functions, and transport coeffici ents of an excess electron in water, supercritical helium, and supercr itical xenon. Comparisons with experiments and with analytical theorie s are presented. (C) 1996 American Institute of Physics.