Journal of Molecular Modeling · 2019 · 36 citations · 43 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsElectronic MaterialsMaterials ChemistryAb Initio MethodsCluster ChemistryCluster CompoundsElectronic Band StructureElectronic StructureElectronic Structure Of SolidsCoupled Cluster Density MatricesMagnetic Properties Of ClustersOptical Properties Of ClustersStructural Characterization Of ClustersVacancy Clusters
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Efficient pseudopotentials for plane-wave calculations
N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations
Natural Sciences, Chemistry, Physics +14
Density-functional theory of atoms and molecules
James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations
Natural Sciences, Chemistry, Physics +12
The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation
José M. Soler, Emilio Artacho, Julian D. Gale et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text
Natural Sciences, Chemistry, Physics +17
Efficacious Form for Model Pseudopotentials
Leonard Kleinman, D. M. Bylander · Physical Review Letters · 1982 · 5.7K citations