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Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems

Numerical AnalysisReduced Order ModelingNumerical ComputationEngineeringPde-constrained OptimizationDirect Energy MinimizationEnergy MinimizationExponential TransformationComputational ChemistryQuantum ChemistryDensity Functional CalculationsApproximation TheoryAb-initio Method