Posts in category Quantum Monte Carlo

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.

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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.

Boosting the accuracy and speed of quantum Monte Carlo: Andrea’s paper published in PRB

Andrea and Dario’s paper on the methodological improvement of the diffusion quantum Monte Carlo algorithm is finally published in Phys. Rev. B. In this work, involving also Sandro Sorella and Michael J. Gillan, we make the method up to one hundred times faster, by modifying only one line of the CASINO code. We also solve an outstanding issue of diffusion Monte Carlo, related to size-consistency, that was hampering its accuracy in many practical calculations.
It is now possible to study a whole variety of systems, including calculating interaction energies between molecules or between molecules and surfaces, or investigate the relative stability of different crystal polymorphs, with unprecedented accuracy and at a much lower computational cost.
The new method extends the range of the size of the systems that it is now possible to simulate, opening new avenues to the study of previously unaccessible problems in Nanotechnology and Material Sciences.

News

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Fabian wins Best Poster prize at the MMM Hub conference!

The second annual Materials & Molecular Modelling (MMM) Hub Conference and User Meeting took place on 3-4 September. Many excellent talks demonstrated how the computational resources provided by the MMM Hub are used to tackle challenges in many areas of biological, chemical, and physical research. This was also illustrated by more than 50 posters, spanning […]

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Science and sports in York

Last weekend, the ICE group gathered in York for the International Materials Simulation Workshop. Current and former members as well as collaborators talked about their recent projects and discussed how to tackle society’s big challenges, utilize advancements in methodology and make the most of fruitful collaborations. The meeting highlighted the diverse range of problems that […]

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Triple Triathlon at Castle Howard in support of WaterAid

The ICE group will be participating in the Castle Triathlon series for the third year in a row. This time, three relays teams are going to compete at Castle Howard, near York, on 21 July. They will be swimming, cycling and running a combined distance of roughly 280 km! As part of the tradition, the […]

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Open postdoc position (University of Manchester & ICE group)

A 2-year postdoc position is available in the Condensed Matter Physics group at the University of Manchester. The project will be carried out in collaboration with the ICE group and involves developing and applying theoretical models to understand the anomalous dielectric behaviour of water under confinement (Fumagalli et al. Science 360, 1339-1342, 2018). You can […]

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Angelos sets world record at the London Marathon!

Angelos set a new world record for the “fastest marathon dressed as a scientist (male)” at this year’s London Marathon, finishing in 3:22:51. Congratulations! He also managed to raise more than £3000 in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. Many thanks […]

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Welcome Julia!

The ICE group has a new member: Julia will be working on C-H activation at single-atom alloy catalysts. The project involves collaboration with Michail Stamatakis from UCL’s Department of Chemical Engineering. We hope you will have a pleasant and productive time in the ICE group!

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Nature Reviews Chemistry on surface premelting of water ice published!

In a recently published Nature Reviews Chemistry article, titled “Surface premelting of water ice”, Ben Slater and Angelos review the current understanding of the quasi-liquid layer (QLL) that forms on the surface of ice. The review describes how advances in experimental and computational techniques furthered our understanding in the years since Faraday first postulated the […]

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Angelos is trying to set a new world record!

Angelos will be running this year’s London Marathon with the aim of setting a new world record for the “fastest marathon dressed as a scientist (male)”. He is running in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. To find out more and […]

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Patrick wins Best Poster prize at the TYC Student Day!

For his contribution “A Machine Learning Potential for Carbon”, Patrick was awarded a Best Poster prize at this year’s TYC Student Day! He was one of the four winners chosen from more than 30 poster presentations, which highlighted the excellent research conducted within the Thomas Young Centre. Patrick had also won the Best Poster prize […]

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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 […]

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Group gatherings