First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
[HTML][HTML] Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
J Klimeš, A Michaelides - The Journal of chemical physics, 2012 - pubs.aip.org
Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …
biomolecules, molecular crystals, and many other systems. However, an accurate …
Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Theory and practice of modeling van der Waals interactions in electronic-structure calculations
The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
Comparative van der Waals density-functional study of graphene on metal surfaces
We present a comparative van der Waals density-functional (vdW-DF) study of graphene
adsorbed on (111) surfaces of Ni, Cu, Pd, Ag, Au, and Pt, using the second version of vdW …
adsorbed on (111) surfaces of Ni, Cu, Pd, Ag, Au, and Pt, using the second version of vdW …
[HTML][HTML] Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
A new method to calculate the atom-atom dispersion coefficients in a molecule is proposed
for the use in density functional theory with dispersion (DFT-D) correction. The method is …
for the use in density functional theory with dispersion (DFT-D) correction. The method is …
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
This article reviews the different density functional theory (DFT) methods available in the
literature for dealing with dispersion interactions and recent applications of DFT approaches …
literature for dealing with dispersion interactions and recent applications of DFT approaches …
Van der Waals effects in ab initio water at ambient and supercritical conditions
R Jonchiere, AP Seitsonen, G Ferlat… - The Journal of …, 2011 - pubs.aip.org
Density functional theory (DFT) within the generalized gradient approximation (GGA) is
known to poorly reproduce the experimental properties of liquid water. The poor description …
known to poorly reproduce the experimental properties of liquid water. The poor description …
Dispersion interactions from a local polarizability model
OA Vydrov, T Van Voorhis - Physical Review A—Atomic, Molecular, and Optical …, 2010 - APS
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-
range dispersion interaction energy via an imaginary-frequency integral. We analyze …
range dispersion interaction energy via an imaginary-frequency integral. We analyze …
Adsorption of rare-gas atoms and water on graphite and graphene by van der Waals-corrected density functional theory
A Ambrosetti, PL Silvestrelli - The Journal of Physical Chemistry C, 2011 - ACS Publications
The recently developed, efficient DFT/vdW-WF method for the inclusion of the van der Waals
interactions in density functional theory (DFT), based on the use of the maximally localized …
interactions in density functional theory (DFT), based on the use of the maximally localized …