239 citations · 660 across the 5 of their papers we have counts for
5 papers
Chemical accuracy for the van der Waals density functional
J. Klimes, D. R. Bowler, A. Michaelides
The non-local van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a very promising scheme for the efficient treatment of dispersion bon…
Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extrac…
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu +7
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS),…
On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs +3
Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers…
On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minim…