Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems
Aleksei V. Ivanov, Elvar Ö. Jónsson, Tejs Vegge, Hannes Jónsson
Topics & Concepts
PreconditionerExponential functionApplied mathematicsTransformation (genetics)MinificationMathematicsMatrix exponentialLinear systemMathematical analysisMathematical optimizationDifferential equationGeneChemistryBiochemistryAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceX-ray Diffraction in Crystallography