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Materials Theory Group

Read more at: Materials Modelling Seminars

Materials Modelling Seminars

Materials Modelling Seminars are typically held in Goldsmiths 1 (0_017), on the ground floor of the Department of Materials Science and Metallurgy, University of Cambridge. See here for directions to the department, and click on the talks below for more information. Upcoming Seminars: Past Seminars...

Read more at: Electronic Structure Discussion Group

Electronic Structure Discussion Group

The Materials Theory Group are core participants in the University-wide Electronic Structure Discussion Group. These meetings are intended to promote the exchange of ideas between scientists who develop or use techniques such as density functional theory, quantum Monte Carlo, or quantum chemistry...

Read more at: MSM-AIMR Joint Online Workshop 2020

MSM-AIMR Joint Online Workshop 2020

In the week of 24-28 August 2020, we will be hosting a Joint Online Workshop, bringing together researchers from Materials Science and Metallurgy in Cambridge and the Advanced Institute for Materials Research in Japan for a series of seminars.

Read more at: Total Energy and Force Methods 2018 Workshop

Total Energy and Force Methods 2018 Workshop

Total Energy and Force Methods 2018 Workshop 9 th January 2018 – 11 th January 2018 Last Booking Date for this Event: 7 th December 2017 The workshop focuses on the most recent developments in the field of electronic structure methods from the first-principles perspective, their diverse...

Latest news

Quantum-induced hydrogen hopping in high-temperature superconducting lanthanum polyhydride

14 April 2023

Figure caption : Quantum effects are essential for hydrogen to dynamically explore different configurations. On the left, we see how the hydrogen atoms cover much larger distances at all temperatures when quantum effects are...

Flat water and ice

26 September 2022

Figure Caption : Pentagonal ice – a two-dimensional form of ice predicted to form when water is squeezed between graphene sheets. Water can be found trapped in nanoscale cavities, for example in biological membranes, or in...

Congratulations Ben Shires!

2 August 2022

Ben completed his PhD viva last week, covering his work on SHEAP , and he will soon be Dr Shires. Congratulations! shires.jpg

Quicker Crystals

14 July 2022

First-principles structure prediction has enabled the computational discovery of materials with extreme, or exotic properties. For example, the dense hydrides, which following computational searches have been found to...

New carbonates uncovered

7 January 2022

A study by Joseph Nelson and Chris Pickard of the Department of Materials Science and Metallurgy, University of Cambridge and the AIMR, Tohoku University, uses structure prediction to exhaustively explore the Ti-C-O and Al-C-O ternary systems.

Postdoc in High Temperature Conventional Superconductivity

5 January 2022

Applications are invited for a postdoctoral research position with Professor Chris Pickard at the University of Cambridge. Recent advances in computational methods have raised the prospect of the in silico design of high...

Visualising potential energy surfaces using dimensionality reduction

25 November 2021

Computational structure prediction has emerged as a highly successful approach to the discovery of new materials. Candidate structures are created by constructing the most stable configurations that can be adopted by a given...