Self-Consistent Polarization Density Functional Theory: Application to Argon

被引：19

作者：

Maerzke, Katie A. ^{[2
,3
]}

Murdachaew, Garold ^{[1
]}

Mundy, Christopher J. ^{[1
]}

Schenter, Gregory K. ^{[1
]}

Siepmann, J. Ilja ^{[2
,3
]}

机构：

[1] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA

[2] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[3] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 10期

基金：

美国国家科学基金会;

关键词：

VAN-DER-WAALS; GENERALIZED GRADIENT APPROXIMATION; VAPOR-LIQUID-EQUILIBRIA; DISPERSION CORRECTIONS; PERTURBATION-THEORY; 1ST PRINCIPLES; ENERGY; WATER; EXCHANGE; ACCURATE;

D O I：

10.1021/jp808767y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a comprehensive set of results for argon, a case study in weak interactions, using the self-consistent polarization density functional theory (SCP-DFT). With minimal parametrization, SCP-DFT is found to give excellent results for the dimer interaction energy, the second virial coefficient, the liquid structure, and the lattice constant and cohesion energy of the face-centered cubic crystal compared to both accurate theoretical and experimental benchmarks. Thus, SCP-DFT holds promise as a fast, efficient, and accurate method for performing ab initio dynamics that include additional polarization and dispersion interactions for large, complex systems involving solvation and bond breaking.

引用

页码：2075 / 2085

页数：11

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