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Three-body hypernetted-chain equation and its numerical solution.
- Source :
- Journal of Chemical Physics; 7/1/2002, Vol. 117 Issue 1, p277, 5p, 6 Graphs
- Publication Year :
- 2002
-
Abstract
- The HNC (hypemetted-chain) equation is generalized at a three-body level based on the three-body density functional theory and the Percus' idea. Supplementing with the generalized OrnsteinZemike relations, we derive the three-body HNC theory for two- and three-body correlation functions. We solved the three-body HNC theory numerically for the case of a one-dimensional fluid and obtained the solution self-consistently. Our results are compared with the (two-body) HNC theory and molecular dynamics simulations. It is found that the three-body HNC theory improves the HNC one from the viewpoint of the radial distribution function. [ABSTRACT FROM AUTHOR]
- Subjects :
- DENSITY functionals
LINEAR free energy relationship
MOLECULAR dynamics
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 117
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 6831307
- Full Text :
- https://doi.org/10.1063/1.1482704