25th April
I’m officially a Fellow of the Higher Education Academy - this means I have attained the standards defined the UK Professional Standards Framework for teaching in higher education. You can find the reflective essay I wrote for my application here.

23rd March
Prakriti is presenting a poster “Following the reaction: computational spectroscopy of perovskite BaZrS3” at the Institute of Physics' Advances in Photovoltaics conference today. This is a warm-up project, building on Prakriti’s existing expertise in lattice dynamics, to kick start her PhD work. Of course, the warm-up is turning into more of a work-out as we start to uncover more and more tempting science…

28th February
We are putting the final touches on our review paper “The Physical Significance of Imaginary Phonon Modes in Crystals”. Imaginary modes have a bad reputation (“your crystal is all wrong!") but they can contain a lot of useful physics - and in this review article we tell you how to access all that juicy information on phase transitions and dynamical disorder.

15th January
January has been the Month of Marking *sigh*.

15th December
A pleasant end of year activity has been writing my application for fellowship of the Higher Education Academy. It has been a chance to reflect on my teaching this term. It has also encouraged me to read two excellent books: Teaching Tech Together by Greg Wilson and Small Teaching by James M. Lang.

30th November
I’m coming to the end of teaching a Theory and Computation course to second year Physics students at Northumbria. It’s been a learning curve for all involved, and I’ve got improvements up my sleeve for next year’s iteration - including an automated Github-based workflow for monitoring student progress. Now I’m looking forward to the rest over Christmas and a more research-intensive new year!

1st October
A big welcome to Prakriti who is joining us as a PhD student to work on energy materials modelling as part of the CDT-ReNU. Her project will focus on modelling battery cathode materials in the spinel structure, but first we are taking a little de-tour into chalcogenide perovskites.

30th September
SeptembRSE has been running throughout this month, with a very full timetable of RSE-related talks (RSE = Research Software Engineering). I’m speaking today about the importance of, and practicalities around, publishing your code in a peer-reviewed journal like JOSS or JORS.

2nd August
If you are a software developer then you better run and hide - I’ve joined the editorial board of the Journal of Open Source Software (JOSS) and will be pinging you for reviews soon. JOSS is a journal of the future - with a peer review process that is fully transparent (using Github issues) and designed to improve the quality of software submitted. I’ll be talking more about JOSS at the SeptembRSE conference.

12th July
Today I’m speaking about our latest paper “Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells” at the 15th International conference on materials chemistry (MC15). For those that couldn’t attend you can find a recording of the same presentation here.

10th June
I’m pleased to say that our paper “Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells” has been published open-access in the Journal of the American Chemical Society.

6th May
A pre-print for our new paper “Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells” is available on arXiv. In this paper we analyse the quantum mechanics of carrier trapping at an abundant defect in the prototype hybrid perovskite “MAPI”. Our main finding is that there is large lattice relaxation after carrier capture, leading to a Huang-Rhys factor (a proxy for electron-phonon coupling) exceeding 300 and fast electron capture. This suggests that suppression of the large octahedral rotations associated with the lead-iodide cage is an important factor to enhance photovoltaic performance.

7th April
Next week (14/4) I’m speaking at the Institute of Physics conference “Lessons Learnt in Lockdown: Teaching computational physics in 2020 and beyond”. I’ll introduce the pedagogy used in Software Carpentry lessons, and reflect on a carpentry-based workshop I have delivered both in and out of lockdown, Python for Physicists. Software Carpentry takes inspiration from the world of open-source software, developing lesson materials collaboratively and making them available for anyone to re-use, adapt and extend. I dream of a future where most university education is developed and delivered in a similar way…

8th March
We’ve just released a new version of effmass with support for FHI-aims calculations. Thanks to Matthias Golomb for contributing the necessary code. Castep is next, watch this space. UPDATE: effmass 2.0.0 supports Vasp, Castep, FHI-aims and ASE. It also comes with a command line interface..

16th February
Welcome to Kiran and Kishore, who are working with me as part of the Electrical Engineering Advanced Practice programme at Northumbria. They will be using the SMACT software package to screen for new spinel compounds.

17th January
I’m now a full member of the Materials Chemistry Consortium. What does this mean? That I (and other member of NUPV) can apply for computer time on the Archer2 and Young supercomputers - let’s get diagonalising..


1st December
Work with me! A funded PhD is available - for more information please see the Group page.

23rd November
I’m preparing to deliver my first online teaching session, and first time teaching as a faculty member. It’s a course I’m familiar with (Programming in Python, adapted from the Software Carpentry course), but I’m wondering how well the “live coding” approach will work: me talking + screenshare with the code I am typing + students' jupyter notebook + chat window / website / other useful course materials seems a lot for a small laptop screen…

10th November
I’ll be delivering a seminar at the University of Oklahoma Centre for Quantum Research and Technology this Friday (13th November). I’ll be talking about nonparabolic effective mass, and the effect this has on the optical and transport properties of photovoltaic materials - the corresponding paper is here.

1st October
It’s my first day back from maternity leave. I’m thinking about my strategy for the next three years, writing applications for computer time and (virtually) meeting with my new colleagues at Northumbria University. Pleased to be back on board.

31st July
Our quick-start guide for first-principles modelling of point defects has been published in JPhys Energy. The paper is Open Access and available here.

1st June
Today is my first official day as a Vice-Chancellor’s fellow at Northumbria University. I’m on maternity leave until October, but happy to stop thinking about baby Robin for a little while and attend the online induction events. With lots of events moving online it’s been easy for me to keep a toe in the academic waters.

12th March
Our CarrierCapture.jl software has been accepted for publication with the Journal of Open Source Software. The accompanying paper can be found here.

17th March
I have been awarded the Thomas Young Centre at Imperial prize: “An annual award to the student who has demonstrated the most important and innovative contribution to research in the Theory and Simulation of Materials”. A special thanks to the Walsh group post-docs who worked with and supported me through my PhD (including Jarvist Frost, Jonathan Skelton, Sunghyun Kim, Ji-Sang Park and Samantha Hood). I think the prize money should be spent on thousands of Lindt Lindor chocolates.

13th January
I have been awarded the degree of Doctor of Philosophy! It’s been the most productive four years of my life, and very enjoyable to boot: a huge thanks to my supervisor Prof. Aron Walsh and his team at Imperial College London.

1st January
I’m currently on maternity leave until October 2020 - wish me luck!


25th November
I’m happy to announce that I will be joining Northumbria University as a Vice-Chancellor’s fellow in the department of Mathematics, Physics and Electrical Engineering, and aligned with the EPSRC Centre for Doctoral Training in Renewable Energy Northeast Universities. I’m very excited to see what future research projects and collaborations will bring!

14th November
Today I’m teaching version control using Git at Imperial College London. It’s fully booked but you can follow the material yourself using the course webpage which is here and the slides which are here.

5th October
From the 5th October until the 9th of November I will be visiting the Laboratory for Materials and Structures at the Tokyo Institute of Technology. We hope to develop software for the high-throughput calculation of non-radiative recombination rates, and builds on the CarrierCapture software developed by the Walsh group at Imperial.

1st October
From the 5th of October 2019 until the 26th of January 2020 DotSpace will be exhibited at the Herbert Art Gallery and Museum, The Row Gallery and Leamington Spa Art Gallery and Museum as part of the Coventry Biennial. To accompany the exhibition I am developing a DotSpace web app (aka The Grain Generator) so that visitors can generate their own DotSpace picture - the web app can be found here. More information about the exhibition can be found here.