May, 2004
A path integral influence functional for excess electron in fluids: Density-functional formulation
JOURNAL OF CHEMICAL PHYSICS
- ,
- 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
- ID information
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- DOI : 10.1063/1.1695324
- ISSN : 0021-9606
- CiNii Articles ID : 80016622265
- Web of Science ID : WOS:000221084500038