Research Fellow in Theoretical Quantum Chemistry at UCL Apply now for the Research Fellow in Theoretical Quantum Chemistry role on jobs.ac.uk - the leading job board for higher education jobs. View details.

Are you looking for an exciting project to develop novel wavefunction theory for open-shell ground and excited states in molecules?

We have an postdoctoral opening at @uclchemistry.bsky.social. Deadline 15-Dec-25.

Find out more at www.hughburton.com

www.jobs.ac.uk/job/DPR288/r...

Excited state preparation on a quantum computer through adiabatic light-matter coupling Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermi...

Excited state preparation on a quantum computer through adiabatic light-matter coupling @uclchemistry.bsky.social arxiv.org/abs/2511.22324

I’m recruiting a PhD student through the UCL EPSRC Landscape Award (UELA) to work on machine learning models for excited-state properties in molecular organic crystals.

🔗 Project details: ucl-epsrc-dtp.github.io/2026-27-proj...

🔗 UELA scheme: www.jobs.ac.uk/job/DPF708/5...

Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree–Fock Theory It has recently been shown that configuration state functions (CSFs) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic ...

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!

Research Fellow in Theoretical Quantum Chemistry at UCL Apply for the Research Fellow in Theoretical Quantum Chemistry role on jobs.ac.uk, the top job board for academic positions in higher education. View details and apply now.

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...

Geometric direct minimization for low-spin restricted open-shell Hartree-Fock It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic s...

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

Spin-generator coordinate method for electronic structure We present a new application of the generator coordinate method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We

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)

Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock We introduce an electronic structure approach for spin-symmetry breaking and restoration at the mean-field level. The spin-projected constrained-unrestricted Hartree–Fock (SPcUHF) method restores the broken spin symmetry inherent in spin-constrained-UHF determinants by employing a nonorthogonal configuration interaction (NOCI) projection method. This method includes all possible configurations in spin space compatible with a Clebsch–Gordon recoupling scheme in a NOCI calculation. The tunable one-pair-at-a-time characteristics of the symmetry-breaking process in c-UHF allow us to reduce the computational costs of full projection. SPcUHF is tested on 4-, 6-, and 8-electron systems that exhibit dominant static and/or dynamic correlations.

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....

Spin-Symmetry Projected constrained Unrestricted Hartree-Fock We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores th...

This work is the prequel for our spin-projected constrained UHF theory introduced in arxiv.org/abs/2412.16458. Some beautiful theory showing how spin symmetry breaking incrementally splits one electron pair at a time. @uclchemistry.bsky.social #CompChem

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 Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction compose...

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

Science under threat | Royal Society The Royal Society will use its voice and the expertise of our Fellows to resist the various challenges to science.

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

Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory Density functional approximations can reduce the spin symmetry breaking observed for self-consistent field (SCF) solutions compared to Hartree–Fock theory, but the amount of exact Hartree–Fock (HF) ex...

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!

Spin-Symmetry Projected constrained Unrestricted Hartree-Fock We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores th...

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)

Novel Wavefunction Theory for Electronic Excitations at University College London on FindAPhD.com PhD Project - Novel Wavefunction Theory for Electronic Excitations at University College London, listed on FindAPhD.com

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!