Computer science challenges in crystal structure prediction

9^th May 2018, 14:00 GH2.23
Dmytro Antypov
Leverhulme Research Centre for Functional Materials Design

Abstract

Crystalline solids such as metal oxides and perovskites are functional materials used in solar cells, batteries and many other devices. These materials are often composed from 3, 4 or 5 different chemical elements arranged in a periodic three dimensional structure. Such chemical diversity on the one hand allows for fine-tuning of material properties but on the other hand makes the identification and synthesis of stable compounds difficult. To accelerate the design of such materials we use computation to predict the combinations of the constituent chemical elements that will lead to stable crystalline structures. In this talk I will explain how this chemistry problem is formalised to have a tractable computational solution and how the speed and predictive power of the computations can benefit from the use of combinatorial, optimisation and machine learning techniques.