Abstract
Van der Waals interactions are a phenomenon where charge fluctuations in one part of a system correlate with fluctuations in another, resulting in an attractive force. Such interactions are thus a truly nonlocal correlation effect. While the full-albeit unknown-density functional does include these interactions, standard local and semilocal density functionals cannot account for these nonlocal effects by construction and yield qualitatively erroneous predictions. The simplest expression of a nonlocal functional of the density ρ(r) takes the form, but it was not until the end of the last century that the means to find a physically motivated, general, and transferable kernel φ emerged. The present chapter discusses the work on this kernel φ leading to the development of the successful van der Waals density functional (vdW-DF) and its variants.
Original language | English |
---|---|
Title of host publication | Non-Covalent Interactions in Quantum Chemistry and Physics |
Subtitle of host publication | Theory and Applications |
Publisher | Elsevier Inc. |
Pages | 241-274 |
Number of pages | 34 |
ISBN (Electronic) | 9780128098363 |
ISBN (Print) | 9780128098356 |
DOIs | |
State | Published - Jan 1 2017 |
Keywords
- Adiabatic connection formula
- Density functional theory
- Many-body theory
- Nonlocal exchange correlation
- Plasmons
- Van der Waals interactions
- VdW-DF