Designing vacancy-filled Heusler thermoelectric semiconductors by the Slater-Pauling rule

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 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

Natural Sciences, Chemistry, Physics +17

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

Natural Sciences, Materials Science, Physics +17

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun, Adrienn Ruzsinszky, John P. Perdew · Physical Review Letters · 2015 · 3.6K citations

Natural Sciences, Chemistry, Physics +17