Optimality guarantees for crystal structure prediction
Vladimir V. Gusev, Duncan Adamson, Argyrios Deligkas, Dmytro Antypov, Christopher M. Collins, Piotr Krysta, Igor Potapov, George R. Darling, Matthew S. Dyer, Paul G. Spirakis, Matthew J. Rosseinsky
Topics & Concepts
Crystal structure predictionMaxima and minimaHeuristicsEnergy minimizationComputer scienceMinificationMathematical optimizationCrystal structureAlgorithmMathematicsChemistryComputational chemistryMathematical analysisCrystallographyMachine Learning in Materials ScienceCatalysis and Oxidation ReactionsAdvanced Chemical Physics Studies