Structural, electronic and optical properties of TcX2 (X = S, Se, Te) from first principles calculations

Generalized Gradient Approximation Made Simple

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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

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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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

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