Fe-Phthalocyanine on Cu(111) and Ag(111): A DFT+vdWs investigation

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

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 · 74.7K citations

Natural Sciences, Chemistry, Materials Science +14

Rationale for mixing exact exchange with density functional approximations

John P. Perdew, Matthias Ernzerhof, Kieron Burke · The Journal of Chemical Physics · 1996 · 6.6K citations

Natural Sciences, Chemistry, Physics +17

Chemical accuracy for the van der Waals density functional

Jiří Klimeš, David R. Bowler, Angelos Michaelides · Journal of Physics Condensed Matter · 2009 · 3.6K citations

Natural Sciences, Chemistry, Physics +11

Ab initio molecular dynamics for liquid metals

Georg Kresse · Journal of Non-Crystalline Solids · 1995 · 2.1K citations

Natural Sciences, Materials Science, Physics +14