Tuning electron density of metal nickel by support defects in Ni/ZrO2 for selective hydrogenation of fatty acids to alkanes and alcohols

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

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 43.6K citations

Quantum Liquid, Liquid Metals, Engineering +15

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.6K citations

Correlation Energy, Engineering, Many-body Quantum Physic +19

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 21.7K citations

Engineering, Computational Chemistry, Chemistry +16

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

Georg Kresse, J. Häfner · Journal of Physics Condensed Matter · 1994 · 3.9K citations

Materials Science, Quantum Science, Stanene +13