Our latest Thom Group Cambridge work on Stochastic Unitary Coupled Cluster is now out doi.org/10.1063/5.0026… AIP Publishing Cambridge Chemistry #CompChem

I spent various lockdowns contemplating the roles of spatial symmetry in governing the reality of holomorphic Hartree–Fock solutions. This is only a baby step but I hope it gives us a more nuanced understanding of HF wavefunctions. Thom Group Cambridge #CompChem arxiv.org/abs/2012.12157

Version 1.5 of HANDE-QMC (doi.org/10.1021/acs.jc…) is now available from github.com/hande-qmc/hande! Check it out if you're interested in a flexible, easily extensible Quantum Monte Carlo framework.

The all-new HANDE 1.6 is now available from github.com/hande-qmc/hande! New features include piecewise IP-DMQMC, (Trotterized) unitary CCMC, larger-scale multi-reference CCMC, faster projectors, and much more! See the full changelog and join our user group at groups.google.com/g/hande-user

Reducing unitary coupled cluster circuit depth by classical stochastic amplitude prescreening, Maria-Andreea Filip, Nathan Fitzpatrick, David Muñoz Ramo, and Alex J. W. Thom Andreea Filip Thom Group Cambridge #atomicphysics #chemicalphysics go.aps.org/3u71k9e

Andreea (Andreea Filip) will have a poster on "Reducing Unitary Coupled Cluster Circuit Depth by Classical Stochastic Pre-Screening" published in doi.org/10.1103/PhysRe…

Excited to share first, very basic simulation of heterogeneous nucleation of perovskite: a key observation on buried interface is formation of nano-voids if nucleation does not start on interface: this is directly seen in last week cool experiments: doi/10.1126/science.adg3755

Very happy to share our new preprint on the calculation of molecular excited states with quantum computing ! arxiv.org/abs/2305.04783 We're exploring the Folded Spectrum method. Thom Group Cambridge #compchem #QuantumComputing #quantum #ExcitedStates #preprint #VQE

Our work on hybrid configuration interaction/multireference coupled cluster QMC methods is out now in JCP! doi.org/10.1063/5.0145… #compchem Cambridge Chemistry Thom Group Cambridge

‼️LJC Virtual Discussion Seminars kickoff at 2pm @M__Simoncelli Andreea Filip Lennard-Jones Centre 1⃣ Guglielmo Mazzola A quantum computing algorithm to speed up Metropolis sampling 2⃣ Jinggang Lan Solvated electron from first principles and machine learning ljc.group.cam.ac.uk/ljc-events/dis…

‼️Mon 2pm is the next in-person DG with lunch before 1pm‼️ 1⃣ Elena Gelzinyte "Transferable MLIP for Bond Dissociation Energies of Drug-like Molecules" 2⃣ Daniel Graf "Enhancing Energetics within the Framework of Density-Corrected DFT" Virtual access: ljc.group.cam.ac.uk/ljc-events/dis…

Thanks to Hugh Burton energy landscape approach, we were able to justify the usual linear extrapolation procedure in selected CI methods and propose a *new* non-linear extrapolation formula. Maths are neat and simple. #compchem Cambridge Chemistry Laboratoire de Chimie et Physique Quantiques PTEROSOR

New PhD opportunity in #CompChem at UCL Chemistry 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! findaphd.com/phds/project/n…