Concepedia
Nature Communications · 2018 · 77 citations · 30 references
Open access
30
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
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
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
R. D. Shannon · Acta Crystallographica Section A · 1976 · 63.5K citations
Engineering, Computational Chemistry, Chemistry +16
Hybrid functionals based on a screened Coulomb potential
Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 18.5K citations