Self-Consistent Polarization Density Functional Theory: Application to Argon

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 113; no. 10; pp. 2075 - 2085
• Main Authors: Maerzke, Katie A, Murdachaew, Garold, Mundy, Christopher J, Schenter, Gregory K, Siepmann, J. Ilja
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12-03-2009
• Subjects: ARGON; BENCHMARKS; DIMERS; FUNCTIONALS; PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; POLARIZATION; SOLVATION; WEAK INTERACTIONS
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp808767y

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.