Van der Waals density functional: An appropriate exchange functional

2009/10/07 by Valentino R. Cooper · 4 citations
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemistry #Computational chemistry #Density functional theory #Dispersion (optics) #Functional theory #Hybrid functional #Inorganic Fluorides and Related Compounds #Intermolecular force #Limit (mathematics) #London dispersion force #Materials science #Mathematical analysis #Mathematics #Molecule #Orbital-free density functional theory #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Range (aeronautics) #Van der Waals radius #Van der Waals surface #cond-mat.soft #physics.chem-ph #van der Waals force

paper · pdf · doi:10.1103/physrevb.81.161104

published as PRB 81, 161104(R) (2010)

arxiv created 2009/10/07 · openalex publication_date 2010/04/30 · arxiv updated 2012/03/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

In this Rapid Communication, an exchange functional which is compatible with the nonlocal Rutgers-Chalmers correlation functional [van der Waals density functional (vdW-DF)] is presented. This functional, when employed with vdW-DF, demonstrates remarkable improvements on intermolecular separation distances while further improving the accuracy of vdW-DF interaction energies. The key to the success of this three-parameter functional is its reduction in short-range exchange repulsion through matching to the gradient expansion approximation in the slowly varying/high-density limit while recovering the large reduced gradient, s, limit set in the revised Perdew-Burke-Ernzerhof (revPBE) exchange functional. This augmented exchange functional could be a solution to long-standing issues of vdW-DF lending to further applicability of density-functional theory to the study of relatively large, dispersion bound (van der Waals) complexes.

Citations

• Generalized Gradient Approximation Made Simple
• Van der Waals Density Functional for General Geometries

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