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Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics

EngineeringPhysicsNatural SciencesPoly-atomic SystemsAb-initio MethodInitio Molecular DynamicsComputational ChemistryQuantum ChemistryChemistryElectronic StructureMolecular DynamicsDensity-functional Theory Calculations