Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

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

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

Special quasirandom structures

Alex Zunger, Su‐Huai Wei, L. G. Ferreira et al. · Physical Review Letters · 1990 · 3.8K citations

Natural Sciences, Materials Science, Physics +13

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

Xavier Gonze, Changyol Lee · Physical review. B, Condensed matter · 1997 · 3.4K citations

Natural Sciences, Physics, Condensed Matter Physics +16

First-principles computation of material properties: the ABINIT software project

Xavier Gonze, J.-M. Beuken, Razvan Caracas et al. · Computational Materials Science · 2002 · 3.1K citations

Natural Sciences, Materials Engineering, Materials Science +16