physica status solidi (b) · 1977 · 79 citations · 26 references
Numerical AnalysisEngineeringMaterial SimulationSolid-state ChemistryComputational ChemistryComputational MechanicsElectronic StructureNumerical ComputationCndo ParametrizationElectronic StatesNumerical SimulationNanoscale ModelingCndo ApproximationApproximation TheoryMaterials SciencePhysicsCrystal MaterialQuantum ChemistryCrystallographySolid-state PhysicElectronic MaterialsNatural SciencesApplied PhysicsMaterial ModelingContinuum ModelingMultiscale Modeling
Abstract Equations are obtained describing in the CNDO approximation the electronic states of solids in the framework of the large unit cell approach. The CNDO approximation is applied to first timefor three‐dimensional crystals (diamond and lithium fluoride). The applicability of the CNDO parametrization suggested for molecules for the calculation of electronic states of solids is discussed. The results obtained are compared with those of band structure calculations using the LCAO approximation.
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