Evolutionary approach for determining first-principles hamiltonians

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

Molecular Geometry Optimization with a Genetic Algorithm

D. M. Deaven, K. M. Ho · Physical Review Letters · 1995 · 1.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

Density-functional theory applied to phase transformations in transition-metal alloys

John Connolly, A. R. Williams · Physical review. B, Condensed matter · 1983 · 1K citations

Natural Sciences, Materials Science, Physics +14

Automating first-principles phase diagram calculations

Axel van de Walle, Gerbrand Ceder · Journal of Phase Equilibria and Diffusion · 2002 · 946 citations

Natural Sciences, Chemistry, Materials Science +11

Structures of medium-sized silicon clusters

Kai‐Ming Ho, Alexandre A. Shvartsburg, Bicai Pan et al. · Nature · 1998 · 654 citations

Natural Sciences, Materials Science, Cluster Computing +11