Concepedia
Nature Communications · 2021 · 238 citations · 57 references
Open access
57
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
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations
Optical Materials, Engineering, Acoustic Metamaterial +18
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Stefan Grimme · Journal of Computational Chemistry · 2006 · 29.9K citations
Materials Science, New Density Functional, Chemical Engineering +14
Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni
Mark C. Biesinger, Brad P. Payne, Andrew P. Grosvenor et al. · Applied Surface Science · 2010 · 10.2K citations
Materials Science, Inorganic Chemistry, Engineering +8