Concepedia
Computational Materials Science · 2020 · 11 citations · 40 references
40
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
Numerical Analysis, Engineering, Machine Learning +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
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.5K citations · Full text
Total Energy, Quantum Science, Self-interaction Correction +15
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
Numerical Analysis, Engineering, Computational Chemistry +17