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entos simulations of hydrogen scattering on graphene in Science

In collaboration with Alec Wodtke (Max Planck Göttingen) and Tom Miller (Caltech), this work describes scattering experiments supported by simulations, and is featured on the cover of Science. The research reveals an ultrafast energy dissipation mechanism for atoms hitting an on-top site, in which up to 1–2 eV of kinetic energy is lost from the nascent C–H bond in as little as 10 fs, primarily through in-plane motion of the graphene carbon atoms.

Embedded mean-field theory implemented in entos was used to run enough ab initio molecular dynamics to reliably parameterize a reactive empirical bond order potential, which was in turn used for the bulk of the simulation of scattering events for this study.

Imaging covalent bond formation by H atom scattering from graphene

 

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Join our group!

We have a postdoc vacancy funded through the DOE Computational Chemical Sciences Research program. The project is a collaboration with Tom Miller and Garnet Chan at Caltech, and focuses on combining quantum chemistry methods, quantum embedding, and dynamics to achieve Ab initio molecular dynamics beyond density-functional theory.

Details of the role, and details of how to apply are here, but you can also just email me to discuss the details or ask questions.

We appreciate and value difference, seeking to attract, develop and retain a diverse mix of talented people that will contribute to the overall success of Bristol and help maintain our position as one of the world’s leading universities.

Welcome, Kieron!

 

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We are very excited and honoured to welcome Prof Kieron Burke to Bristol for his sabbatical visit. Kieron is here as a Benjamin Meaker Visiting Professor, a scheme provided by the Institute for Advanced Studies. The plan is to work together on a range of areas at the interface between DFT and wavefunction methods. Kieron will be giving various talks and seminars during his visit (details to follow) and a short graduate-level course on exact properties of exchange and correlation functionals in DFT.

 

A busy week!

A lot happened in the group this week.

First it’s great to welcoming new postdoctoral research fellow Janus Eriksen to the group. Janus is self-funded through Independent Research Fund Denmark, and is joining the group after doing a Humboldt Fellowship with Jürgen Gauss in Mainz. Welcome to Bristol Janus!

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Project entos goes from strength to strength, and as an outline and place holder for a fuller description of what we are doing, there is now a brief note on chemRxiv.

And finally, we had a great group hike in the Mendip Hills, south of Bristol. The weather was disturbingly good.

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Callum (who organised it) had the honour of first reaching the “summit”. (I say “summit” because the altitude is about 300m or 1000 ft.)

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Most of the group (Peter was taking the photo) in some ruin we found.

 

Congratulations!

Congratulations to Tim Wiles, who passed his PhD viva yesterday, and becomes the first TMCS student to graduate from my group! Tim worked on the Unsöld correlation functional, which we’re now finding allows the construction of accurate DFT approximations with extraordinarily low self-interaction errors. More on that in an up-coming publication…

Congratulations also to former group member Mainak Sadhukhan, who just started a faculty position at the Indian Institute of Technology, Kanpur. Mainak worked in the group as a Royal Society Newton International Fellow, before moving on to work with Alexandre Tkatchenko in Luxembourg.