October 2019 – Present

Royal Society University Research Fellow

Physics Department, 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.

January 2019 – September 2019

Computational Physicist


Drugs are particularly difficult to simulate on a computer as biological molecules are very floppy, and there is water everywhere. This leads to a lot of disorder. This disorder (entropy) needs to be treated accurately to get the correct free-energy, and therefore predictions of what will happen.
February 2018 – December 2018

PDRA: EPSRC Quantum Corrision Project

King’s College London

Working on applying approximate tight-binding models to large scale simulations of electronic structure of aqueous corrosion.
November 2013 – February 2018
Bath // London

PDRA: EPSRC Energy Materials : Computational Solutions

University of Bath // Imperial College London

Considerable efforts went into describing the new halide perovskite solar cell materials. I developed theories and models of operation including: ferroelectric order parameters, unique device physics arising from the relativistic electronic structure, quantitative polaron models of charge transport, ionic transport, thermal transport, electron-phonon coupling and carrier cooling.


  • jarvist.frost@ic.ac.uk
  • The Blackett Laboratory, Department of Physics, Imperial College London, London SW7 2BB, U.K.
  • Email for appointment