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