This is a personal research roadmap, inspired by the personal mathematical roadmap of Julia Wolf. It is an evolving collection of tools, papers, websites and online lectures related to computational energy materials research. It is not an exhaustive list but highlights what I have found particularly useful. The purpose is to provide a subjective guide for those new to the research area, and a reminder for myself.

For online tools I use a pound sign to denote that there is an associated cost and a star to denote open source projects. If you use any of the tools please cite accordingly. If any links are broken, then please let me know.

General research toolkit

  • Paper management and sharing: Zotero*
  • Communication: Slack£ or it’s open source sister Zulip* (note that both feature built-in video conferencing).
  • Academic websites: Build it using a static site generator such as Hugo* or Jekyll* , and host it using Github.
  • Presentations: write it in markdown, convert it to html using reveal-md* and host it using Github.
  • Notetaking: simplenote* which syncs with nvALT* on the Mac.
  • Text editor: For text with minimal formatting (e.g. abstracts) I write in Markdown using the MacDown* editor. For larger documents (e.g. funding applications) I write in LaTeX using the Sublime£ text editor.

Computing (local)

  • Operating System: I find that using a unix-based system is easiest for code development, and that there are less “why doesn’t this work?” moments with a Mac. (Although I haven’t used a linux OS for almost 10 years; ubuntu* has most likely improved a lot in that time)
  • Hardware: For post-processing, writing code and other computationally lightweight tasks I use a MacBook Air with an external monitor, keyboard and curiously shaped ergonomic mouse. I have an iMac in the office which can also do some lightweight DFT.
  • Back-ups and syncing: For backing up my workstation I use an external drive with Time Machine, for syncing between my laptop and workstation I use a combination of Dropbox£ and Github.

Computing (high performance)

Electronic structure






Research funding
(note that this is very much a wish list!)

Professional communities

Blogs and group websites


Video lectures

Teaching resources

  • Small Teaching by James M. Lang connects pedagogical theory with some easily implementable ideas for the classroom
  • Teaching Tech Together by Greg Wilson. Greg Wilson co-founded Software Carpentry and this book expands on the excellent instructor training that is delivered by the organisation.


  • Bird of passage by Rudolf Peierls. This is one of my very favourite books. It is an autobiography from a German born physicist who travelled to the UK and kick-started the Manhattan project with the Frisch-Peierls memorandum. It provides lots of interesting context around the early developments in quantum mechanics and solid state physics.
  • Motherhood and academia blog Mamaisanacademic
  • Keith Butler’s Materials Hipster