So Thameslink almost all the St Pancras to Peterborough trains this afternoon are cancelled (15:46, 16:46, 18:46) and the 17:46 is delayed. Any chance that the 17:12 from Kings Cross might stop at intermediate stations?

Conquest v1.2 has been released! New features include: * Modern theory of polarisation (using Resta’s formulation for large unit cells) * Atom-projected DOS * Test suite * ASE compatibility Code: github.com/OrderN/CONQUES… Manual: conquest.readthedocs.io #OrderN #LinearScaling

Recently published: a roadmap of electronic structure codes for the exascale era. Many thanks to Vikram Gavini and Danny Perez for overseeing this #CompChem #OrderN iopscience.iop.org/article/10.108…

Extensive overview of Koopmans functionals including details of implementation within the Quantum ESPRESSO ecosystem #CompChem pubs.acs.org/doi/10.1021/ac…

Dear UK Prime Minister Rishi Sunak Department for Science, Innovation and Technology Michelle Donelan - today we have sent you an open letter from over 2000 scientists and supporters of science challenging your "kicking woke ideology out of science" rhetoric. See the letter and signatures at katharinehubbard.wordpress.com/2023/10/05/an-…

I managed to find Hartree’s 1957 book on calculating atomic structure in the UCL library. It’s a wonderful book; such a shame it seems to be completely out of print

Interested in the latest ferroelectric and dielectric materials, from fundamentals to devices? Submit your presentation to Dielectrics 2024 in IOP London. Fantastic lineup includes Dr Shelly Conroy Briscoe group Dr Sarah Guerin David Bowler Antennas at QMUL iop.eventsair.com/dielectrics202…

Some really beautiful experimental work on atomically precise placement of As in Si(001) from colleagues in the LCN which I provided some modelling support for. arxiv.org/abs/2311.05752

Come work with me! In close collaboration with experimental work in the group of Prof Rachel Oliver 🐯 you will use large-scale DFT to study the segregation of alloy and dopant atoms at defects in nitride alloys: jobs.ac.uk/job/DFB964/res… (Please re-tweet; closing date 31st January)

Hey Thameslink How often are the rail replacement buses going from Hitchin to Arlesey? Do you have any idea whether it will be quicker to continue to Biggleswade and back south by train?

New version of CONQUEST released! Improves multi-threading (alongside MPI), allows padding of matrices for improved efficiency and implements various bug fixes and updates (notably variable temperature in MD) github.com/OrderN/CONQUES…

It’s very nice to see our paper selected as an editors’ choice!

Here at the CCP9 conference (which is apparently in Chester because no one wants to go to Daresbury…) #ccp9

This research from my colleagues in the LCN demonstrates exquisite control in dopant placement in silicon surfaces, with potential applications in quantum computing ucl.ac.uk/news/2024/mar/…

Enjoying Dielectrics 2024 at Institute of Physics IOP Dielectrics & Electrostatics Group

This paper is an excellent step forward in characterising basis sets and pseudopotential libraries in DFT, going beyond the simple elemental measure of the Delta criterion to consider compounds #CompChem nature.com/articles/s4225…

This article on linear-response DFT+U in Abinit is a model of how technical implementations should be documented: really detailed, giving everything needed to understand the underlying physics and how it's coded up. #abinit #compchem iopscience.iop.org/article/10.108…

The eCSE programme is a fantastic way to get support for HPC applications. This is our latest work on CONQUEST (available freely from GitHub as always)