An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code

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

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure

A. L. Ankudinov, Bruce Ravel, J. J. Rehr et al. · Physical review. B, Condensed matter · 1998 · 4.3K citations

Natural Sciences, Materials Science, Physics +17

Electronic excitations: density-functional versus many-body Green’s-function approaches

Giovanni Onida, Lucia Reining, Ángel Rubio · Reviews of Modern Physics · 2002 · 4.1K citations · Full text

Natural Sciences, Physics, Computational Physics +16