Origin of structural heterogeneity in Zr-Co-Al metallic glasses from the point of view of liquid structures

Generalized Gradient Approximation Made Simple

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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

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

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

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations

Semiconductors, Engineering, Physics +9

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.3K citations · Full text

Engineering, Canonical Distribution, Rigorous Canonical Distribution +18