Posts in category Highlights

INCITE grant awarded for quantum Monte Carlo project!

incite_titan_summit

The proposal titled “New Frontiers for Material Modeling via Machine Learning Techniques with Quantum Monte Carlo” was awarded a 2019 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) grant by the U.S. Department of Energy’s Office of Science. The project lead by Dario Alfè and in collaboration with Gábor Csányi in Cambridge involves Angelos, Andrea and Gerit, who will have access to 1.25 million node-hours on some of the most powerful U.S. supercomputers. These resources are required to perform computationally very demanding quantum Monte Carlo simulations to provide highly accurate reference data for the adsorption of water on graphene, which will be used to build a machine learning potential. The importance of this work is stressed by being presented as one of six allocation highlights in the INCITE award announcement. You can find out more about the projects here.

Single-atom alloy Perspective made it onto the JPCL cover!

The jpcl-cover-20sep2018next issue of The Journal of Physical Chemistry Letters will feature cover art from the perspective article ‘Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys’ by Matthew T. Darby, Michail Stamatakis, Angelos Michaelides, and E. Charles H. Sykes. The cover depicts the atomic structure of a so-called single-atom alloy, which is bimetallic alloy with a low concentration of the catalytically active component. One of these active sites prominently features a methane molecule after C-H bond activation. Dispersing the active component offers potential for well-defined and enhanced catalytic performance.

View the full cover page here. The article itself can be found here (or on our publications site).

The ICE group is Triathlon-ing for WaterAid again!

After last year’s phenomenal victory, the ICE group is participating for the second time in the Hever Castle Triathlon. This year, there will be two relay teams: Phil, Gabriele, and Angelos will compete again in the half-ironman, while Andrea, his wife Sara, and Patrick will compete over the Olympic distance.

The ICE group is not only trying to defend the title but also hoping to repeat the success of last year’s fundraising campaign for WaterAid. Please have a look at our charity page, and many thanks to all past and future supporters!

 

Open Postdoc position

A position for a Research Associate in Computational Catalysis is now open. The project about methane activation at single atom alloys involves collaboration with Dr Michail Stamatakis and Prof. Charlie Sykes. To find out more or to apply, click here.

Michael wins prize for his Final Year MSci presentation!

Michael won a prize for the Best Final Year MSci presentation in the Condensed Matter and Materials Physics (CMMP) group for his project on ice nucleation titled “Achieving Cubic Ice”. Congratulations!

Open Postdoc and PhD positions

The ICE group is currently looking forward to recruit new members. One Postdoc position and two PhD positions are open for applications. Details can be found here.

Martin and Patrick Won Prizes at the TYC Student Day 2018

The ICE group won prizes at this year’s Thomas Young Centre student day! With his presentation entitled “Role of Structure and Dynamics in Heterogeneous Ice Nucleation: A Tale of Two Brothers?” Martin won the prize for the best talk given amongst 12 shortlisted final-year PhD students in the TYC. For his contribution “A Machine Learning Potential for Graphene” in the exhibition of more than 30 posters Patrick was awarded the prize for the best poster. They were judged by a panel of experts including Andrea Taroni, editor in chief of Nature Physics, Royal Society Fellow Sally Price and TYC representatives Dario Alfè, Michail Stamatakis, Arash Mostofi and Alston Misquitta. Congratulations!

Patrick’s paper has been published in PRB

Patrick’s paper has been published in Physical Review B. In collaboration with Gábor Csányi at the University of Cambridge, Patrick developed a Gaussian approximation potential to simulate graphene to the same accuracy as density functional theory but at a computational cost smaller by magnitudes.

The paper is available on the PRB website and our own.

gap

Steve’s paper has been accepted by JACS

Steve’s paper, in collaboration with Prof. Neal Skipper and BP, has been accepted by the Journal of the American Chemical Society. Using neutron scattering and molecular dynamics simulations, this paper investigates the effect of a variety of impurities on the formation of methane hydrate to gain a better understanding of the process of hydrate nucleation.

The paper can be found here.

snapshot

 

Andrea’s and Gerit’s paper published in the PNAS

Andrea’s and Gerit’s paper has been published in the Proceedings of the National Academy of Sciences of the United States of America. The work had important contributions also from Jiří, a previous member of the ICE group, and from Dario and Alexandre, longstanding Angelos’ collaborators.

In the paper we study molecular crystals with quantum Monte Carlo.

Zen_PNAS2018_Image

Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost all materials design initiatives in academia and industry. If computational materials science is genuinely going to deliver on its promises, then an electronic structure method with consistently high accuracy is urgently needed. We show that, thanks to recent algorithmic advances and the strategy developed in our manuscript, quantum Monte Carlo yields extremely accurate predictions for the lattice energies of materials at a surprisingly modest computational cost. It is thus no longer a technique that requires a world-leading computational facility to obtain meaningful results. While we focus on molecular crystals, the significance of our findings extends to all classes of materials.

News

incite_titan_summit

INCITE grant awarded for quantum Monte Carlo project!

The proposal titled “New Frontiers for Material Modeling via Machine Learning Techniques with Quantum Monte Carlo” was awarded a 2019 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) grant by the U.S. Department of Energy’s Office of Science. The project lead by Dario Alfè and in collaboration with Gábor Csányi in Cambridge involves […]

0 comments
Group_1

Welcome new ICE group members!

We are happy to welcome some new people who joined the group over the last few weeks. Tai is doing a postdoc in a joint UCL – BP project. Fabian is sharing his PhD time between UCL and Imperial College. Michael already did his Master project in our group and is now continuing his work […]

0 comments
Martin_viva

Martin finished his viva!

Congratulations to Martin, who finished his viva last week! His work focused on ice nucleation, in particular on finding descriptors that indicate good ice nucleating agents and the role of dynamical heterogeneity in homogeneous ice nucleation.

0 comments
Hever_group

The ICE group survived Hever!

Yesterday morning’s adverse weather conditions (to put it mildly) made the triathlon even more challenging. The swimmers had to cope with very cold water, the hilly bike track was dangerously slippery and the running track was mostly covered in mud. Undeterred, both teams completed the triathlon – soaking wet (even the ones that didn’t swim!) […]

0 comments
jpcl-cover-20sep2018

Single-atom alloy Perspective made it onto the JPCL cover!

The next issue of The Journal of Physical Chemistry Letters will feature cover art from the perspective article ‘Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys’ by Matthew T. Darby, Michail Stamatakis, Angelos Michaelides, and E. Charles H. Sykes. The cover depicts the atomic structure of a so-called […]

0 comments
ice-group_hever

The ICE group is Triathlon-ing for WaterAid again!

After last year’s phenomenal victory, the ICE group is participating for the second time in the Hever Castle Triathlon. This year, there will be two relay teams: Phil, Gabriele, and Angelos will compete again in the half-ironman, while Andrea, his wife Sara, and Patrick will compete over the Olympic distance. The ICE group is not only trying […]

0 comments
Screen Shot 2017-11-10 at 15.09.47

Open Postdoc position

A position for a Research Associate in Computational Catalysis is now open. The project about methane activation at single atom alloys involves collaboration with Dr Michail Stamatakis and Prof. Charlie Sykes. To find out more or to apply, click here.

0 comments
ice_logo_5_rect

Welcome Sam and Piero!

The ICE group is happy to welcome Sam Azadi and Piero Gasparotto, who joined us last month. The weather appeared eager to welcome them warmly as well, and we hope their time here will be as enjoyable and successful as the first month promised it to be.

0 comments
trophy

Michael wins prize for his Final Year MSci presentation!

Michael won a prize for the Best Final Year MSci presentation in the Condensed Matter and Materials Physics (CMMP) group for his project on ice nucleation titled “Achieving Cubic Ice”. Congratulations!

0 comments

2 PhD positions available

Two PhD positions are available in the ICE group. The projects are aimed at applying and developing computer simulation approaches to better understand the formation of ice.

0 comments

Group gatherings