Advanced Algorithms and Formal Methods for the Design of New Materials

The project shall focus on the so-called "Crystals Prediction Problem" aiming to predict stable and desirable new crystal structures, and will examine the Complexity of the problem and shall propose advanced algorithms (most possibly approximation techniques) for it. The problem itself is a very interesting case of non-convex optimization. The project shall examine formal methods suitable to the problem.

The candidate is expected to interact with computational chemists and also expected to be able to program some computations in high performance machines.

This PhD Studentship is part of The Leverhulme Centre for Functional Materials Design at the University of Liverpool. The Centre brings together chemical knowledge with state-of-the-art computer science to develop a new approach to the design of functional materials at the atomic scale. Addressing this core design challenge will help society tackle problems such as carbon emissions and clean energy supply, although the benefits are relevant to any sector that uses materials with atomic or molecular scale function.

Qualifications: A BSc degree in Computer Science with emphasis in Algorithms is required.
Some knowledge of Complexity is also required. An MSc in CS-Algorithms is optional.