I’m an electronic structure theorist. I specialise in writing bespoke computer code to build models which represent messy, disordered materials. These materials are more difficult to simulate than perfect crystals because the symmetry that normally gives physics such predictive power are broken.
I find the mixture of statistical physics (all those atoms jiggling and wiggling!) and quantum mechanics (all those electrons zooming around) really exciting to imagine and simulate. This work will help us design the materials of the future.
Find links to my papers on Google Scholar, and my codes on github.com/jarvist.
On this website are my academic Blog Posts.
PhD in Solid State Physics, 2012
Imperial College London
MSci in Physics, 2006
Imperial College London
Humanity needs new energy materials to build a future with reduced environmental impact. One key future application is in large-scale solar energy production and storage.
But making new materials is expensive. If we can model these materials accurately on a computer, we can save time and money. Materials for solar power are complex, and often soft and disordered. Our models work best for simple materials that are hard and ordered.
An exact solution of the Schrodinger equation that we need to solve would take an infinite amount of computer time. Using bespoke models and computer programs, we can make approximations that allow us to predict the material qualities we need (such as colour, transparency, strength and conductivity). The more complicated the material, the more approximations we need to make.
Soft materials have a large interaction between the motion of the atoms and the electrons. Often this interaction is ignored in simulation. Adding this interaction back in is a common theme within this project, allowing more accurate prediction of properties, particularly where temperature and atomic motion is involved.
In my project, we will design better mathematical approximations, write these into computer programs, and run these programs on super-computers. These will simulate solar-cell materials, to understand why current materials have a limited efficiency, and to design the higher-efficiency solar-cell materials of the future. These techniques will also be applied to batteries, to design a battery that can be charged faster, and for more cycles before degrading.