Revealing the intergranular corrosion mechanism of AA5083 alloys through experiments and atomic-scale computation

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

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

Computing, High-performance Computing, Physics +10

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Atomsk: A tool for manipulating and converting atomic data files

Pierre Hirel · Computer Physics Communications · 2015 · 2.2K citations

Computing, Computer Science, Atomic Physics +7