Development of First-Principles Simulation Methods
The ability to predict the properties of materials directly from quantum-mechanical calculations has profoundly influenced materials science over the past two decades. First-principles simulations now provide a powerful complement to experiment, allowing microscopic mechanisms to be understood and new materials and phenomena to be explored computationally.
Our group has contributed to many methodological developments in this field, including the calculation of NMR and EPR parameters, vibrational and EELS spectra, the development of new exchange–correlation functionals, and the treatment of relativistic effects. Many of these methods have been implemented in the widely used CASTEP and Wannier90 electronic-structure codes.
Despite substantial progress, important challenges remain, particularly in developing methods that allow increasingly sophisticated experiments to be interpreted and understood from first principles. Current areas of interest in the group include the calculation of spectroscopic parameters, the development of new exchange–correlation functionals, relativistic effects such as spin–orbit coupling, and the calculation and application of localised orbitals.
A PhD project in this area can be tailored to the interests and strengths of the student. It may emphasise the development of new theoretical and computational methods, their implementation in large-scale scientific software, optimisation for modern high-performance computing architectures including CPUs and GPUs, or a combination of these elements.
The project would be particularly suitable for a student interested in applying quantum mechanics to real materials while developing expertise in electronic-structure theory, numerical methods, scientific programming and high-performance computing.
For more information contact Prof. Jonathan Yates.
