Our first @uclchemistry.bsky.social paper is now out in @pubs.acs.org... Take a look for new advances in low-spin ROHF theory for complex spin coupling! #CompChem pubs.acs.org/doi/10.1021/...

Excited to be at my first #ACSFall2025 meeting! I'll be giving a talk on a new type of wavefunction theory - "Unitary Product States" - that is both compatible with quantum computers and sheds new light on traditional electronic structure methods. Wednesday 20th August at 2pm in Hall E - Room 26!

New PostDoc opportunity in #CompChem at @uclchemistry.bsky.social Join our exciting research to develop novel wavefunction theory for open-shell ground and excited states in molecules. Find out more about our group at www.hughburton.com Please share widely! www.jobs.ac.uk/job/DOE518/r...

New #CompChem preprint from @uclchemistry.bsky.social arxiv.org/abs/2507.23127

Excited to see this long-running #CompChem collaboration with @cortogantese.bsky.social now in print! Led by the excellent Amir Ayati, we develop a new computational method to capture strong electron correlation. @uclchemistry.bsky.social @chemistryunb.bsky.social doi.org/10.1063/5.02...

Very happy to have this one out! Two takeaways or tl:dr’s: 1. Spin projection is known to be “too expensive” as an N-body operation, but not if you focus on the relevant (valence) space where static correlation strikes. 2. This basically helps you identifying the active space where the multi (1/2)

Our collaboration with @cortogantese.bsky.social on spin-constrained projected HF is now published! New methodology for multireference #CompChem problems without active spaces. @uclchemistry.bsky.social @pubs.acs.org doi.org/10.1021/acs....

New #CompChem preprint... I've been working with the @cortogantese.bsky.social group on new ways to model multiconfigurational states by forcing UHF to break spin symmetry, even when it doesn't want to! Work led by the excellent Amir Ayati. arxiv.org/abs/2503.12548 @uclchemistry.bsky.social

Precise Quantum Chemistry calculations with few Slater Determinants arxiv.org/abs/2503.14502 #compchem

Science advances our economic, physical, and social and cultural wellbeing, and is key to a sustainable future. However, we live in times of great change, and the values that have driven science for the benefit of humanity are under threat. Read our statement here: royalsociety.org/news/2025/02...

New model for the excited states of the uniform electron gas (kinetic, exchange & leading term of correlation). Hopefully, useful to construct state-specific density-functional approximations for excited states. 🌻Comments welcome! 🌺@LCPQ_UMR5626 @pterosor #compchem #UEG #DFT

Our first new #CompChem for 2025 is now out! We looked at how changing the amount of exact (non-local) exchange affects the multiple solutions found in KS-DFT, revealing a fascinating combinatorial arrangement of localised electron spins... pubs.acs.org/doi/10.1021/...

Merry Christmas everyone!

Final preprint of 2024: arxiv.org/abs/2412.16458. You knew about Lowdin projection operator and Peierls-Yoccoz spin-projection? We explored an alternative based on a Non-Orthogonal Configuration-Interaction (NOCI). (1/2)

New PhD opportunity in #CompChem at @uclchemistry.bsky.social starting October 2025... If you're interested in developing new theoretical models for excited states, then we look forward to hearing from you. Please share widely... and Merry Christmas!