Manipulating electronic and magnetic properties of black phosphorene with 4d series transition metal adsorption

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

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

Natural Sciences, Chemistry, Computational Chemistry +15

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

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

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

Natural Sciences, Chemistry, Physics +17

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

Natural Sciences, Chemistry, Physics +17