Computational Materials Science · 2009 · 418 citations · 50 references
EngineeringPhysicsNatural SciencesDensity-functional Tight-bindingComputational ChemistryQuantum ChemistryBiophysicsMolecular DesignComputational Biophysics
50
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
Special points for Brillouin-zone integrations
Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations
The electronic properties of graphene
A. H. Castro Neto, F. Guinea, N. M. R. Peres et al. · Reviews of Modern Physics · 2009 · 24.1K citations · Full text
Understanding Molecular Simulation
Daan Frenkel, Berend Smit, Jan Tobochnik et al. · Computers in Physics · 1997 · 5.4K citations