期刊
PHYSICAL REVIEW LETTERS
卷 101, 期 21, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.216401
关键词
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资金
- NSF [CHE-0113670]
- DOE [DE-FG02-07ER46432]
- U.S. Department of Energy (DOE) [DE-FG02-07ER46432] Funding Source: U.S. Department of Energy (DOE)
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.
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