3.3k citations
- University College LondonGB138 papers
- Imperial College LondonGB123 papers
- London Centre for NanotechnologyGB105 papers
- University of CambridgeGB55 papers
- University of Naples Federico IIIT21 papers
- University of OxfordGB13 papers
- Diamond Light SourceGB11 papers
- Peking UniversityCN11 papers
- University of WarwickGB11 papers
- Lawrence Berkeley National LaboratoryUS10 papers
- University of California, BerkeleyUS10 papers
- Yonsei UniversityKR10 papers
Showing 2019 · physics.comp-phShow all
3 papers · 2 filters
physics.comp-ph2019★ 67 cited
Automated high-throughput Wannierisation
Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo +3
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration a…
physics.comp-ph2019★ 37 cited
Electron-phonon coupling and hot electron thermalization in titanium nitride
Stefano Dal Forno, Johannes Lischner
We have studied the thermalization of hot carriers in both pristine and defective titanium nitride (TiN) using a two-temperature model. All parameters of this model, including the…
physics.comp-ph2019★ 45 cited
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
Andrea Zen, Jan Gerit Brandenburg, Angelos Michaelides +1
Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational approach for investigating the electronic structure of molecules, solids, and surfaces with…