PMID: 12786349Jun 6, 2003Paper

Free energies from integral equation theories: enforcing path independence

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Stefan M Kast

Abstract

A variational formalism is constructed for deriving the chemical potential and the Helmholtz free energy in various statistical-mechanical integral equation theories of fluids. Nonzero bridge functions extending the scope of the theories beyond the hypernetted chain approximation can be classified as to whether or not they imply path dependence of the free energy. Classes of bridge functions free of the path dependence problem are derived, based on which a route is devised toward direct computation of free energies from the simulation of a single state.

References

Feb 28, 2002·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·András Baranyai

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Citations

Dec 24, 2008·The Journal of Chemical Physics·Stefan M Kast, Thomas Kloss
Nov 14, 2012·The Journal of Chemical Physics·Stefan M Kast, Daniel Tomazic
Apr 10, 2008·The Journal of Chemical Physics·Thomas Kloss, Stefan M Kast
Apr 7, 2007·The Journal of Chemical Physics·M Marucho, B Montgomery Pettitt
Aug 26, 2014·The Journal of Chemical Physics·I VyalovN Georgi
Mar 23, 2015·The Journal of Chemical Physics·Jochen Heil, Stefan M Kast
May 8, 2010·Physical Chemistry Chemical Physics : PCCP·Georg Schmeer, Alexander Maurer
Apr 25, 2006·Physical Chemistry Chemical Physics : PCCP·Bernd SchillingStefan M Kast
Oct 26, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·I P OmelyanR Folk
Apr 20, 2019·Physical Review. E·Tsogbayar Tsednee, Tyler Luchko
Feb 21, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Stefan M Kast
Aug 8, 2017·Journal of Chemical Theory and Computation·Rasmus A X PerssonMatthias Heyden
Mar 18, 2008·The Journal of Physical Chemistry. B·Thomas KlossStefan M Kast

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