A high-throughput infrastructure for density functional theory calculations
Top Cited Papers
- 1 June 2011
- journal article
- Published by Elsevier BV in Computational Materials Science
- Vol. 50 (8), 2295-2310
- https://doi.org/10.1016/j.commatsci.2011.02.023
Abstract
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This publication has 86 references indexed in Scilit:
- Battery materials for ultrafast charging and dischargingNature, 2009
- First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with LithiumElectrochemical and Solid-State Letters, 2009
- Semiconductor thermochemistry in density functional calculationsPhysical Review B, 2008
- Thermodynamic stabilities of ternary metal borides: Anab initioguide for synthesizing layered superconductorsPhysical Review B, 2008
- Ab initio study of the composition dependence of the pressure‐induced spin transition in the (Mg1−x,Fex)O systemGeophysical Research Letters, 2006
- Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalystsJournal of Catalysis, 2006
- Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U studyPhysical Review B, 1998
- Rationale for mixing exact exchange with density functional approximationsThe Journal of Chemical Physics, 1996
- Principles of transaction-oriented database recoveryACM Computing Surveys, 1983
- Special points for Brillouin-zone integrationsPhysical Review B, 1976