The mechanism of proton conduction in phosphoric acid

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +15

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

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Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations

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Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

Natural Sciences, Materials Science, Physics +15