2013/05/30 by Pier Luigi Silvestrelli · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Density functional theory #Harmonic #Harmonic oscillator #Inorganic Fluorides and Related Compounds #Molecule #Organic and Molecular Conductors Research #Physics #Quantum #Quantum harmonic oscillator #Quantum mechanics #Van der Waals radius #Van der Waals surface #Wannier function #cond-mat.mtrl-sci #van der Waals force
paper · pdf · doi:10.1063/1.4816964
arxiv created 2013/05/30 · openalex publication_date 2013/08/02 · arxiv updated 2015/06/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being no longer restricted to the case of well separated interacting fragments. Moreover, it includes higher than pairwise energy contributions, coming from the dipole-dipole coupling among quantum oscillators. The method is successfully applied to the popular S22 molecular database, and also to extended systems, namely graphite and H2 adsorbed on the Cu(111) metal surface (in this case metal screening effects are taken into account). The results are also compared with those obtained by other vdW-corrected DFT schemes.