"Kohn-Shamification" of the classical density-functional theory of inhomogeneous polar molecular liquids with application to liquid hydrogen chloride

Physics – Condensed Matter – Soft Condensed Matter

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

4 pages, 2 eps-figures, submitted to Physical Review Letters

Scientific paper

10.1103/PhysRevLett.101.216401

The Gordian knot of density-functional theories for classical molecular liquids remains finding an accurate free-energy functional in terms of the densities of the atomic sites of the molecules. Following Kohn and Sham, we show how to solve this problem by considering noninteracting molecules in a set of effective potentials. This shift in perspective leads to an accurate and computationally tractable description in terms of simple three-dimensional functions. We also treat both the linear- and saturation- dielectric responses of polar systems, presenting liquid hydrogen chloride as a case study.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

"Kohn-Shamification" of the classical density-functional theory of inhomogeneous polar molecular liquids with application to liquid hydrogen chloride does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with "Kohn-Shamification" of the classical density-functional theory of inhomogeneous polar molecular liquids with application to liquid hydrogen chloride, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and "Kohn-Shamification" of the classical density-functional theory of inhomogeneous polar molecular liquids with application to liquid hydrogen chloride will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-693198

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.