Concepedia
Nature Materials · 2025 · 10 citations · 58 references
58
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 · 116.1K citations
Numerical Analysis, Engineering, Computational Chemistry +17
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 87.4K citations
Engineering, Optic Design, Augmentation Procedure +19
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka et al. · Physical Review Letters · 2008 · 11.3K citations · Full text
Engineering, Material Simulation, Computational Chemistry +20
Phonons and related crystal properties from density-functional perturbation theory
Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.5K citations · Full text
Engineering, Electronic Structure, Polar Materials +17
The classification of tilted octahedra in perovskites
A. M. Glazer · Acta Crystallographica Section B · 1972 · 3.7K citations
Tilted Octahedra, Engineering, Perovskite Module +4