The mechanism of surface activation in sphalerite by metal ions with d10 electronic configurations: Experimental and DFT study

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Ensemble Density-Functional Theory for<i>Ab Initio</i>Molecular Dynamics of Metals and Finite-Temperature Insulators

Nicola Marzari, David Vanderbilt, M. C. Payne · Physical Review Letters · 1997 · 399 citations · Full text

Natural Sciences, Materials Science, Physics +17

DFT studies: from molecules and molecular environments to surfaces and solids

B. Delley · Computational Materials Science · 2000 · 289 citations

Natural Sciences, Chemistry, Physics +14