Contact details:

alexander.spears (at) warwick.ac.uk

PhD student, Feb. 2023-Present

PhD Project

My research focuses on the simulation of light-driven hydrogen evolution. A number of experiments using ultra-fast laser pulses have indicated that the transfer of energy from light into molecular degrees of freedom is more selective than under purely thermal conditions, potentially enabling more efficient catalysis.

The complex interactions between electrons, light and adsorbate molecules at metal surfaces are not well understood, both due to the computational power required to simulate molecular dynamics outside the Born-Oppenheimer approximation, as well as the different time scales of electronic, lattice and electromagnetic responses.

A variety of methods has been developed to include the effects of electron-nuclear coupling in classical molecular dynamics, such as electronic friction or surface hopping.

In combination with machine-learning methods to calculate interatomic potentials and other parameters, I hope to simulate non-thermal hydrogen surface chemistry in adequate detail at reduced computational cost.

To better capture light-matter interactions at a sub-picosecond scale, I will attempt to use and improve methods to describe light excitations beyond the methods currently used to verify experimental results.

Background

I grew up in Germany and completed a B.Sc. degree in Chemistry and a M. Sc. degree in inorganic & computational chemistry at the Technical University of MunichLink opens in a new window from 2016-2022.