Publications and Projects

Below are a list of publications of which I am an author or co-author.

Electronic Structure

The bulk of this work stems from research and software development I did in collaboration with and under the direction of Feliciano Giustino in the Materials Modelling Laboratory at Oxford.

• Electron-phonon interaction in CaC6
• Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries
• Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials
• Ab initio Sternheimer-GW method
• Plasmonic polarons
• SternheimerGW: A program for calculating quasiparticle band structures and spectral functions without unoccupied states
• Origin of Superconductivity and Latent Charge Density Wave in NbS2
• Combined GW and cumulant expansion

Hydrogen Embrittlement of Steels

I am currently working at King's College in London under the direction of Alessandro De Vita with a focus on Hydrogen Embrittlement Processes in Steels . Here is some of the work we have produced so far:

• Hydrogen embrittlement: future directions: discussion
• Hydrogen transport and trapping: from quantum effects to alloy design: discussion

The Imeall Grain Boundary Database

The bulk of my work at King's has been focused on developing a grain boundary database along with accompanying analysis tools. The code for the Imeall project can be found on github. Along with the project documentation . The webserver for the database can be accessed at imeall.co.uk . A preprint of our paper describing the framework is now available.

Here are some posters. If the browser doesn't render them properly just download the file and open with inkscape or any program that can read .svgfiles.

• HEMS poster for Royal Society meeting 16th-18th January 2017