4.7 Article

Van der Waals density functional from multipole dispersion interactions

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 1, Pages -

Publisher

AIP Publishing
DOI: 10.1063/1.3282265

Keywords

atom-atom collisions; beryllium compounds; density functional theory; krypton compounds; lithium compounds; van der Waals forces

Funding

  1. CNPq
  2. INEO/INCT-MCT
  3. FAPESP

Ask authors/readers for more resources

We present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C-2m < 16 dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%-6% from highly accurate calculations. This successful test indicates that this approach can yield efficient algorithms for calculation of van der Waals forces.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available