Structure and Coherence are not very important for light-harvesting efficiency

In our new paper, recently published in J. Phys. Chem. Lett., we use a detailed Lindblad master equation to model exciton dynamics in the light-harvesting antenna of purple bacteria, as well as a series of hypothetical antenna systems with randomly generated structures.

Astonishingly, it appears the beautiful, symmetric structures of natural antenna are not necessary to achieve highly efficient exciton transport.

Structure and Efficiency in Bacterial Photosynthetic Light Harvesting
Susannah Bourne Worster, Clement Stross, Felix M. W. C. Vaughan, Noah Linden, Frederick R. Manby
J. Phys. Chem. Lett. 2019, 10, 7383-7390.

Welcome! Welcome!

We are very excited to welcome the new additions to our group. From the left Dr. James Womack, who has returned after a postdoc with the Skylaris group in Southampton. Ollie who completed his MChem undergraduate degree with us earlier this year, Jillisa and Harry who are both part of the TMCS CDT.

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


Welcome, Kieron!



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!


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.


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

IMG_20190227_112138 copy.jpg

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



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.