Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons

M. Marques, A. Castro, G. Malloci, G. Mulas, S. Botti

The Journal of Chemical Physics, 127, 014107, (2007)

DOI: 10.1063/1.2746031

Download: BibTEX

The van der Waals dispersion coefficients of a set of polycyclic aromatic hydrocarbons, ranging in size from the single-cycle benzene to circumovalene (C66H20)⁠, are calculated with a real-time propagation approach to time-dependent density functional theory (TDDFT). In the nonretarded regime, the Casimir-Polder integral is employed to obtain C6⁠, once the dynamic polarizabilities have been computed at imaginary frequencies with TDDFT. On the other hand, the numerical coefficient that characterizes the fully retarded regime is obtained from the static polarizabilities. This ab initio strategy has favorable scaling with the size of the system—as demonstrated by the size of the reported molecules—and can be easily extended to obtain higher order van der Waals coefficients.

back
{"type":"article", "name":"m.marques20077", "author":"M. Marques and A. Castro and G. Malloci and G. Mulas and S. Botti", "title":"Efficient calculation of van der Waals dispersion coefficients with timedependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons", "journal":"The Journal of Chemical Physics", "volume":"127", "OPTnumber":"1", "OPTmonth":"7", "year":"2007", "OPTpages":"014107", "OPTnote":"", "OPTkey":"time dependent density functional theory; Becke; three-parameter; Lee-Yang-Parr; physics of gases; polarizability; optical fibers; polarization; oscillator strengths; intermolecular forces; organic compounds; heterocyclic compounds", "DOI":"10.1063/1.2746031"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N