Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
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 …
Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO6 octahedral dimers
The widespread use of proton exchange membrane water electrolysis requires the
development of more efficient electrocatalysts containing reduced amounts of expensive …
development of more efficient electrocatalysts containing reduced amounts of expensive …
[HTML][HTML] Perspective: How good is DFT for water?
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 …
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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 …
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
The method of dispersion correction as an add-on to standard Kohn–Sham density
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
functional theory (DFT-D) has been refined regarding higher accuracy, broader range of …
Long-range corrected hybrid density functionals with improved dispersion corrections
By incorporating the improved empirical atom–atom dispersion corrections from DFT-D3
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
Is the plasmon description within the nonlocal correlation of the van der Waals density
functional by Dion and coworkers (vdW-DF) robust enough to describe all exchange …
functional by Dion and coworkers (vdW-DF) robust enough to describe all exchange …
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …
Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections
The implementation of technique for full structural optimizations of complex periodic systems
in the DFT-PAW package VASP, including the volume and shape of the unit cell and the …
in the DFT-PAW package VASP, including the volume and shape of the unit cell and the …