Publication | Closed Access

Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace

Quantum ScienceEngineeringPhysicsNatural SciencesDirect InversionApplied PhysicsElectronic Structure OptimizationInverse ProblemsComputational ChemistryIterative SubspaceQuantum ChemistryEnergy MinimizationElectronic StructureLow-dimensional StructureAb-initio Method