Concepedia
Journal of Luminescence · 2015 · 26 citations · 42 references
Open access
EngineeringTheoretical Inorganic ChemistryFirst PrinciplesApplied PhysicsEnergy Level SchemesChemistryPhosphoreneElectronic Structure
42
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
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations
Optical Materials, Engineering, Acoustic Metamaterial +18
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations
Semiconductors, Engineering, Physics +9