Authors
Robert A DiStasio, Vivekanand V Gobre, Alexandre Tkatchenko
Publication date
2014/5/8
Source
Journal of Physics: Condensed Matter
Volume
26
Issue
21
Pages
213202
Publisher
IOP Publishing
Description
This work reviews the increasing evidence that many-body van der Waals (vdW) or dispersion interactions play a crucial role in the structure, stability and function of a wide variety of systems in biology, chemistry and physics. Starting with the exact expression for the electron correlation energy provided by the adiabatic connection fluctuation–dissipation theorem, we derive both pairwise and many-body interatomic methods for computing the long-range dispersion energy by considering a model system of coupled quantum harmonic oscillators within the random-phase approximation. By coupling this approach to density functional theory, the resulting many-body dispersion (MBD) method provides an accurate and efficient scheme for computing the frequency-dependent polarizability and many-body vdW energy in molecules and materials with a finite electronic gap. A select collection of applications are presented …
Total citations
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Scholar articles
RA DiStasio, VV Gobre, A Tkatchenko - Journal of Physics: Condensed Matter, 2014