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Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory

Quantum ScienceEngineeringPhysicsNatural SciencesCondensed Matter PhysicsApplied PhysicsDensity-functional TheoryAtomic PhysicsSimultaneous CalculationPhysical ChemistryComputational ChemistryQuantum ChemistryChemistryElectronic StructureEquilibrium Atomic StructureAb-initio MethodMany-body Problem