4.7 Article

Van der Waals density functional from multipole dispersion interactions

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 1, 页码 -

出版社

AIP Publishing
DOI: 10.1063/1.3282265

关键词

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

资金

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

向作者/读者索取更多资源

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.

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