Abstract
A time-dependent density-functional theory (DFT) based on optimized effective potentials for Van Der Waals forces, was analyzed. This DFT uses a converging series of orbital-dependent energy functionals with in the framework of the Kohn-Sham density functional theory. This scheme holds a great promise because it provides an accurate vdW decription from a lower order of correlation treatment than computing vdW forces directly. This scheme does not suffer from the basis-set-superposition error.
Original language | English (US) |
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Article number | 026101 |
Journal | Journal of Chemical Physics |
Volume | 123 |
Issue number | 2 |
DOIs | |
State | Published - 2005 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry