Synthesis, structural and optical properties of a novel double perovskite for LED applications

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

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

Matthias Ernzerhof, Gustavo E. Scuseria · The Journal of Chemical Physics · 1999 · 5.4K citations

Natural Sciences, Chemistry, Physics +16

Variational density-functional perturbation theory for dielectrics and lattice dynamics

Keith Refson, P. R. Tulip, Stewart J. Clark · Physical Review B · 2006 · 922 citations · Full text

Natural Sciences, Chemistry, Physics +15