HIGHLIGHTS
SUMMARY
The aim of this work is 2-fold: On the methodological side, the authors show how a combination of genetic algorithm fitting (to DFT inputs) plus human refinement of parameters can produce a fully transferable force_field for mixed perovskites. The strategy of developing and using quantum mechanically derived force_fields for functional materials is not new and has been applied to model noncovalent interactions in proteins. Prampolini et_al13 used quantum mechanically derived force_fields to predict selfassembly of organic molecules. In the specific case of perovskites, two classical force_fields (FFs) developed in the University of Cagliari . . .
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