PhD Studentship: Machine Learning Accelerated Electronic Transport Calculations For Complex Materials

About the project:

Machine learning accelerated electronic transport calculations for complex materials

Supervisor: Prof. Neophytos Neophytou, University of Warwick

Advancements in materials synthesis have allowed the realization of many novel materials and their alloys, which are gradually finding their ways into numerous applications including energy, sustainability, medicine, novel computation, etc.

A major direction of interest is their electronic properties, which are the major driver behind many applications. However, the accurate assessment and prediction of electronic transport is a highly challenging task.

The project uses Machine Learning (ML), in combination with DFT and state-of-the-art Boltzmann transport methods, to predict, accelerate, and scale the computation of electronic properties of complex materials and their alloys. These are materials with multiple bands of different nature in their electronic structures, formed with elements across the periodic table.

The richness of experimental data from literature and project partners will aid towards model validation.

About HetSys: Harnessing Data, Modelling and Simulation for Real‑World Impact

HetSys (Centre for Doctoral Training inModelling of Heterogeneous Systems) at the University of Warwick is an innovative, interdisciplinary fully funded PhD programme that brings together science, engineering, and mathematics to tackle some of the most pressing challenges of our time.

• Big Questions, Real Impact – From climate modelling and sustainable energy to advanced materials and biomedical systems, HetSys projects apply cutting‑edge computational and mathematical techniques to problems with global significance.
• Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry.
• Collaborative Environment – Work alongside leading researchers and industry partners in a supportive, vibrant community that values curiosity, creativity, and collaboration.
• Future‑Focused Careers – HetSys graduates are equipped with highly sought‑after skills in modelling, simulation, and data science, preparing them for impactful careers in research, technology, and beyond.

If you’re excited by the idea of using advanced modelling and simulation to solve complex, real‑world problems, HetSys offers the perfect environment to push boundaries and make a difference.