Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · 18 references
Natural SciencesChemistryPhysicsComputational ChemistryComputational Materials ScienceQuantum ChemistryAb Initio MethodsDensity Functional TheoryElectronic Band StructureElectronic StructureElectronic Structure Of SolidsMolecular Orbital TheoryAb Initio Molecular CalculationsBand Structure CalculationElectronic Structure AnalysisElectronic Structure DeterminationElectronic Structure TheoryFirst-principles Electronic StructureFirst-principles ModelingOverview
Abstract The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.
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Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text