Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals - Köster, Konstantin; Binninger, Tobias; Kaghazchi, Payam (npj computational materials, 2025)
Keywords: 639/301/1034/1035; 639/301/1034/1037; Approximation; Characterization and Evaluation of Materials; Chemistry and Materials Science; Computational Intelligence; Configurations; Crystals; Energy; Genetic algorithms; Global optimization; Heuristic; Ionic crystals; Materials Science; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Optimization techniques; Python; Symmetry; Theoretical