van der Waals forces in density functional theory: a review of the vdW-DF method
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
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 …
[HTML][HTML] Perspective: How good is DFT for water?
MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
Nonlocal van der Waals density functional made simple and efficient
R Sabatini, T Gorni, S De Gironcoli - Physical Review B—Condensed Matter …, 2013 - APS
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van
Voorhis [J. Chem. Phys. 133, 244103 (2010) JCPSA6 0021-9606 10.1063/1.3521275] for …
Voorhis [J. Chem. Phys. 133, 244103 (2010) JCPSA6 0021-9606 10.1063/1.3521275] for …
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 …
Performance of the van der Waals Density Functional VV10 and (hybrid) GGA Variants for Thermochemistry and Noncovalent Interactions
W Hujo, S Grimme - Journal of Chemical Theory and Computation, 2011 - ACS Publications
The nonlocal van der Waals density functional VV10 (Vydrov, OA; Van Voorhis, TJ Chem.
Phys. 2010, 133, 244103) is tested for the thermochemical properties of 1200+ atoms and …
Phys. 2010, 133, 244103) is tested for the thermochemical properties of 1200+ atoms and …
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
The first principles methods, density-functional theory and quantum Monte Carlo, have been
used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in …
used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in …
CO2 Capture by Hybrid Ultramicroporous TIFSIX‐3‐Ni under Humid Conditions Using Non‐Equilibrium Cycling
Although pyrazine‐linked hybrid ultramicroporous materials (HUMs, pore size< 7 Å) are
benchmark physisorbents for trace carbon dioxide (CO2) capture under dry conditions, their …
benchmark physisorbents for trace carbon dioxide (CO2) capture under dry conditions, their …
[HTML][HTML] On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
Density-functional theory (DFT) has been widely used to study water and ice for at least 20
years. However, the reliability of different DFT exchange-correlation (xc) functionals for water …
years. However, the reliability of different DFT exchange-correlation (xc) functionals for water …
Water cluster confinement and methane adsorption in the hydrophobic cavities of a fluorinated metal–organic framework
Water cluster formation and methane adsorption within a hydrophobic porous metal organic
framework is studied by in situ vibrational spectroscopy, adsorption isotherms, and first …
framework is studied by in situ vibrational spectroscopy, adsorption isotherms, and first …