Nanoscale manipulation of the Mott insulating state coupled to charge order in 1T-TaS2

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

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

Effects of Configuration Interaction on Intensities and Phase Shifts

U. Fano · Physical Review · 1961 · 11K citations

Localized Excited State, Engineering, Discrete Level +20