4.6k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University College LondonGB816 papers
- Thomas Young CentreGB105 papers
- University of CambridgeGB94 papers
- University of OxfordGB89 papers
- Rutherford Appleton LaboratoryGB87 papers
- Paul Scherrer InstituteCH81 papers
- Centre National de la Recherche ScientifiqueFR78 papers
- Imperial College LondonGB59 papers
- École Polytechnique Fédérale de LausanneCH57 papers
- Brookhaven National LaboratoryUS52 papers
- University of GenevaCH52 papers
- ETH ZurichCH48 papers
4 papers · 2 filters
O(N) methods in electronic structure calculations
D. R. Bowler, T. Miyazaki
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approach…
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Biswajit Santra, Jiří Klimeš, Dario Alfè +5
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H)…
Constraints on the phase diagram of molybdenum from first-principles free-energy calculations
Claudio Cazorla, Dario Alf`e, Michael J. Gillan
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the f…
Van der Waals density functionals applied to solids
Jiří Klimeš, David R. Bowler, Angelos Michaelides
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional…