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University Lecturer

Alex Thom is a University Associate Professor in Theoretical Chemistry in the University of Cambridge. His research interests are in Theoretical and Computational Chemistry, specializing in method and software development.

Current projects involve the calculation of accurate electronic energies using Monte Carlo techniques, the description of excited states of medium-large molecules (from chromophores to single-molecule magnets) using new methodologies, and the application of Quantum Chemical Algorithms on Quantum Computers.

I am also a developer of the HANDE QMC package (version 1.6 released June 2022) which (amongst many features) performs Full Configuration Interaction Quantum Monte Carlo and Coupled Cluster Monte Carlo on molecular and solid-state systems, and am happy to be contacted with questions about using this or potential applications.

As part of the EXTRA Consortium, we have been looking at the development processes involved in writing scientific software on modern reconfigurable architectures (principally FPGAs), and currently have projects implementing Quantum Monte Carlo methods on these architectures. I am also part of the Cambridge Leverhulme Centre for Life in the Universe.

PhD and MPhil Positions

If you are interested in pursuing an MPhil or PhD in my group, please contact my secretary, sending a CV by email.  Applications to begin October 2025 are now open. For consideration in the funding competition applications must be received by 3rd December 2024.  Applicants with external funding will still be able to apply in early 2025. 

 

I am part of the Centre for Doctoral Training in Computational Methods for Materials Science and the SynTech Centre for Doctoral Training as well as the Leverhulme Centre for Life in the Universe which all offer funded PhD positions, and I am happy to accept applicants for the MPhil in Scientific Computing and also Chemistry. Some example project ideas can be found here.

Dr Thom discusses his research

Publications

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70
K Panchagnula, D Graf, ER Johnson, AJW Thom
– J Chem Phys
(2024)
161,
054308
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Z Zhao, M-A Filip, AJW Thom
– Faraday discussions
(2024)
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, D Muñoz Ramo, AJW Thom
– Quantum Science and Technology
(2024)
9,
045007
On the characteristics of helium filled nano-pores in amorphous silicon thin films
B Lacroix, A Fernández, NC Pyper, AJW Thom, CT Whelan
(2024)
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
K Panchagnula, D Graf, ER Johnson, AJW Thom
(2024)
Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States.
L Cadi Tazi, AJW Thom
– J Chem Theory Comput
(2024)
20,
2491
Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
– J Chem Phys
(2024)
160,
104303
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Z Zhao, M-A Filip, AJW Thom
(2024)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
(2024)
Optimised Baranyai partitioning of the second quantised Hamiltonian
B Csakany, AJW Thom
(2023)
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