Heterogeneous Systems » HetSys Cohort Newsfeed

Seminar: Mathematical Modelling of Peat.

Sarah Jarratt — Tue, 24 Mar 2026 12:38:53 GMT

On Tuesday 9 June, we are holding a workshop at the ��TV Mathematics Institute, University of ��TV on the Mathematical Modelling of Peat. The focus will be on discussion and generating new collaboration in this area between those working in Applied Maths, Life Sciences, Engineering and beyond, with a series of short talks and lots of time for discussion.

If you are interested in attending, please find further information and a registration form on the workshop webpage.

Tom Hudson and Thomasina Ball (co-organisers)

Dr Thomas Hudson (He/Him)

Associate Professor

Office: D2.03 | Zeeman Building | University of ��TV

Web: tinyurl.com/thudso

Osborne Reynolds Day 2026

Sarah Jarratt — Wed, 18 Mar 2026 13:55:57 GMT

Friday 19 June, 9.30am – 4.30pm, University of Manchester

Staff and students are invited to Osborne Reynolds Day 2026, a national event celebrating doctoral research in fluid dynamics. Free to attend, the event features keynote lectures, panel discussions, networking opportunities, and a highly respected competition open to current fluid mechanics PhD students and graduates whose thesis was approved after 1 June 2025. Entries close on Friday 10 April 2026 (5pm).

Cash prizes will be available for top presentations, as well as nominations for the ERCOFTAC da Vinci competition. You will also receive national visibility for your research and feedback from leading experts in the field. For competition guidance, please contact Dr Fatemeh Shahbazi, Assistant Professor in Mechanical Engineering.

https://www.osbornereynolds.org

Computational Chemistry Seminar - Wednesday 18 March, 3pm - 4pm, Chemistry C521. All invited.

Sarah Jarratt — Wed, 18 Mar 2026 11:40:35 GMT

Spin-Dependent NGWFs in ONETEP: Better Basis, Better Magnetism

Dr. Miguel Escobar Azor, Department of Chemistry, University of ��TV

Spin-polarized materials play an important role in areas ranging from magnetic nanostructures to two-dimensional van der Waals magnets. Accurate first-principles simulations of such systems remain challenging within linear-scaling density functional theory (LS-DFT), where the two spin channels are typically constrained to share a common variational basis, a limitation that can reduce accuracy for systems with strong spin polarization or magnetic order.

This talk presents a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the ONETEP LS-DFT code, in which each spin channel is described by its own independently optimized set of localized orbitals. This provides a more flexible and physically faithful representation of the spin-polarized electronic density, without significantly increasing computational cost.

The method is applied to a diverse set of systems: localized magnetic defects in hexagonal boron nitride, Fe(III) transition-metal complexes, bilayer CrI3, and both bulk and nanocluster ferromagnetic cobalt. In each case, spin-dependent NGWFs yield lower total energies, improved localization of spin density, and correct predictions of magnetic ground states, including cases where the shared-basis approach fails entirely. These improvements are particularly pronounced when combined with DFT+U and DFT+U+J Hubbard corrections.

Developments of Crystal Structure Prediction for Multicomponent Molecular Crystals

Sarah Jarratt — Mon, 09 Mar 2026 10:00:26 GMT

Multicomponent molecular crystals are of significant commercial and industrial importance. In the pharmaceutical industry, for example, salts, solvates, and cocrystals are widely used to modify the physical properties of APIs, such as solubility, shelf life, and mechanical properties. Despite this, crystal structure prediction (CSP) is infrequently applied to materials with more than one molecule per asymmetric unit. This is owed to the massive computational burden of multicomponent CSP. CSP requires thorough exploration of crystal potential energy landscapes, but each independent molecule contributes its own degrees of freedom, leading to an explosion of configurational possibilities. The talk will present the development of methods to improve efficiency of CSP for multicomponent systems [1]. We show that we can perform high throughput CSP of combinations of small organic molecules and evaluate convex hulls to assess how accurately we can predict the formation and structure of stoichiometric cocrystals and solvates.

[1] https://chemrxiv.org/doi/pdf/10.26434/chemrxiv-2025-l4ftw

STEM Outreach Event for Primary School children (Year 6, aged 10-11 years old)

Sarah Jarratt — Thu, 05 Mar 2026 11:24:48 GMT

Please see below for details of the Outreach Event, taking place next week. If you would like to attend then please do let Jin Kang know by the end of tomorrow, 6th March.

STEM Outreach Event for Primary School children (Year 6, aged 10-11 years old)

11th of March from 1pm - 3pm

We will use the Moire Models and Annealing in Metals Activities that Livia showcased yesterday: /fac/sci/hetsys/outreach/annealing/ and /fac/sci/hetsys/outreach/moire/ no preparation required from you.

The event will take place at the Junction, central campus - opposite FAB building.

We will have 2 stands available and Jin will bring all the resources required.

UoW Doctoral College Festival of Postgraduate Research - 12 June 2026

Sarah Jarratt — Wed, 18 Feb 2026 13:42:14 GMT

This event run by the Doctoral College is to showcase and celebrate research at ��TV. To submit for the showcase or register your interest in the event click here Festival of Postgraduate Research

National PhD Conference - 8-9 April Manchester

Sarah Jarratt — Wed, 18 Feb 2026 13:39:48 GMT

The Henry Royce Institute is running a National PhD Conference on the 8-9 April 2026 at The University of Manchester.

It will bring together 1st and 2nd year PhD students from the UK’s materials science community. It offers a great chance to network and learn from fellow students across the entire discipline as well as join in workshop sessions on materials policy, metrology, sustainability, outreach, AI and Materials 4.0, commercialisation, and future careers in both academia and industry.

The conference is free to register. Students selected to speak at the event can have accommodation and travel supported by Royce.