Concepedia
Nature Communications · 2022 · 28 citations · 45 references
Open access
45
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
Numerical Analysis, Engineering, Machine Learning +19
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
Hybrid functionals based on a screened Coulomb potential
Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 18.5K citations
Recent advances in magnetic structure determination by neutron powder diffraction
J. Rodrı́guez-Carvajal · Physica B Condensed Matter · 1993 · 15.1K citations
Materials Science, Magnetism, Engineering +8
A fast and robust algorithm for Bader decomposition of charge density
Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science · 2005 · 10K citations
Numerical Analysis, Electrical Engineering, Engineering +6