Self-consistent polarization density functional theory: Application to argon

Katie A. Maerzke, Garold Murdachaew, Christopher J. Mundy, Gregory K. Schenter, J. I. Siepmann

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2075-2085
Number of pages11
JournalJournal of Physical Chemistry A
Volume113
Issue number10
DOIs
StatePublished - Mar 12 2009

Fingerprint Dive into the research topics of 'Self-consistent polarization density functional theory: Application to argon'. Together they form a unique fingerprint.

Cite this