Dresden 2020 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 96: Organic Electronics and Photovoltaics IV

CPP 96.7: Talk

Thursday, March 19, 2020, 16:30–16:45, ZEU 260

Assessing Crystal Structure Prediction Based on Density Functional Tight Binding and Evolutionary Algorithms — •Sebastian Hutsch and Frank Ortmann — Center for Advancing Electronics Dresden, Technische Universität Dresden, Germany

The prediction of crystal structures for organic molecules is a computationally expensive task due to the large number of atoms in the unit cell and the associated number of possible configurations. The computational load can be compensated by the use of classical force fields, which however lack transferability to new molecules and necessitate an extensive training for complex molecules. Here, we study an approach to crystal structure prediction based on evolutionary algorithms and a combination of Density Functional Tight Binding (DFTB) and Density Functional Theory (DFT). This combination allows us to cost efficiently compute crystal structures for new materials on a high level of accuracy. A comparison of the calculated crystal structures with experimentally known structures will be made.