Physics – Condensed Matter – Materials Science
Scientific paper
2007-03-12
Physics
Condensed Matter
Materials Science
submitted to J. Chem. Phys
Scientific paper
10.1063/1.2746031
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 non-retarded 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.
Botti Silvana
Castro Alberto
Malloci Giuliano
Marques Miguel A. L.
Mulas Giacomo
No associations
LandOfFree
Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-285616