Exploring structural transitions at grain boundaries in Nb using a generalized embedded atom interatomic potential

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

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

Natural Sciences, Chemistry, Physics +17

First principles phonon calculations in materials science

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Natural Sciences, Materials Science, Physics +14

Convergence Properties of the Nelder--Mead Simplex Method in Low Dimensions

Jeffrey C. Lagarias, James A. Reeds, Margaret H. Wright et al. · SIAM Journal on Optimization · 1998 · 7.4K citations

Computing, Computer Science, Algorithms +10

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals

Murray S. Daw, M. I. Baskes · Physical review. B, Condensed matter · 1984 · 7.2K citations

Natural Sciences, Materials Science, Physics +17