Concepedia
Microporous and Mesoporous Materials · 2022 · 10 citations · 57 references
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
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 · 72.1K citations
Semiconductors, Engineering, Physics +9
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 20.4K citations
Engineering, Mechanical Engineering, Computational Chemistry +22
Comparison of methods for finding saddle points without knowledge of the final states
R. A. Olsen, Geert–Jan Kroes, Graeme Henkelman et al. · The Journal of Chemical Physics · 2004 · 553 citations
Numerical Analysis, Engineering, Relevant Saddle Points +19