Long-Range van der Waals Interactions in Density Functional Theory
✍ Scribed by J. A. Alonso; A. Mañanes
- Book ID
- 105885882
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 136 KB
- Volume
- 117
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R y6 behavior. We have calculated the corresponding van der Waals coefficient
We use the density functional theory to invest&te the ground state cner,g of 5 psir of intemcting electronic syslcr;ls ;ct large distanCcs from one another. We prove that a simple mean field approximation to the electron density is sufficient to determine the6(1/R3) and(i(l/R$) behavior of the groun
## Abstract Presenting a relatively simple __ab initio__ method to calculate full van der Waals interaction potentials between molecules, we give rules for the optimization of basis functions which permit the reliable evaluation of second order long range interactions. Closed expressions for the lo