Concepedia
Solid State Ionics · 2011 · 39 citations · 52 references
Materials EngineeringEngineeringOxide ElectronicsCondensed Matter PhysicsQuantum MaterialsSolid-state ChemistryChemistrySubstitutional DopingCrystallography
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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set
Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations
Numerical Analysis, Engineering, Computational Chemistry +17
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations
Electron Density, Chemical Thermodynamics, Engineering +13
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 87.4K citations
Engineering, Optic Design, Augmentation Procedure +19
Hybrid functionals based on a screened Coulomb potential
Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 18.5K citations
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.3K citations