activity
20072009
most citedOn the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions

239 citations · 542 across the 3 of their papers we have counts for

collaborators
Showing 2009Show all

1 paper · 1 filter

cond-mat.mtrl-sci2009★ 71 cited

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…