The effect of hydrogen atoms on the screw dislocation mobility in bcc iron: A first-principles study

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

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<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

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Hydrogen-enhanced localized plasticity—a mechanism for hydrogen-related fracture

Petros Sofronis · Materials Science and Engineering A · 1994 · 2.2K citations

Natural Sciences, Materials Engineering, Materials Science +12

String method for the study of rare events

E Weinan, Weiqing Ren, Eric Vanden‐Eijnden · Physical review. B, Condensed matter · 2002 · 1.3K citations · Full text

Natural Sciences, Physics, Computational Physics +12