Papers

Lead author Corresponding author International journal
May, 2004

A path integral influence functional for excess electron in fluids: Density-functional formulation

JOURNAL OF CHEMICAL PHYSICS
  • T Sumi
  • ,
  • H Sekino

Volume
120
Number
17
First page
8157
Last page
8165
Language
English
Publishing type
Research paper (scientific journal)
DOI
10.1063/1.1695324
Publisher
AMER INST PHYSICS

In paper, we propose a path integral influence functional from a solvent to determine a self-correlation function of a quantum particle in classical simple fluid. It is shown that the influence functional is related to a grand potential functional of the pure solvent under a three-dimensional external field arising from a classical isomorphic polymer, on which the quantum particle is mapped. The influence functional can be calculated from the self-correlation function, the solute-solvent and the solvent-solvent pair correlation function. The obtained equation of the self-correlation function is applied to an excess electron problem in fluid helium. The Fourier path-integral Monte Carlo method is employed to perform the path integral of the electron. The solute-solvent pair correlation function is estimated from a reference interaction site model integral equation. These results obtained form our proposed influence functional and from that proposed by Chandler, Singh, and Richardson are compared with those provided by a path integral Monte Carlo simulation with the explicit helium solvent. (C) 2004 American Institute of Physics.

Link information
DOI
https://doi.org/10.1063/1.1695324
CiNii Articles
http://ci.nii.ac.jp/naid/80016622265
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000221084500038&DestApp=WOS_CPL
ID information
  • DOI : 10.1063/1.1695324
  • ISSN : 0021-9606
  • CiNii Articles ID : 80016622265
  • Web of Science ID : WOS:000221084500038

Export
BibTeX RIS