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University Lecturer

Alex Thom is a University Lecturer in Theoretical Chemistry in the University of Cambridge, as well as being a Director of Studies in Chemistry at Magdalene College. 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 1.5 released March 2021) 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 Initiative for Planetary Science and 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.  The 2022 application process is now closed, but applications for October 2023 are expected to open soon with an application deadline November 2022.

I am part of the Centre for Doctoral Training in Computational Methods for Materials Science and the SynTech Centre for Doctoral Training which both 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

Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach.
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
5586
Periodicity of Single-Molecule Magnet Behaviour of Heterotetranuclear Lanthanide Complexes across the Lanthanide Series: A Compendium
DC Izuogu, T Yoshida, G Cosquer, JN Asegbeloyin, H Zhang, AJW Thom, M Yamashita
– Chemistry – A European Journal
(2020)
26,
6036
Ionic-caged heterometallic bismuth-platinum complex exhibiting electrocatalytic CO2 reduction
T Yoshida, HM Ahsan, H-T Zhang, DC Izuogu, H Abe, H Ohtsu, T Yamaguchi, BK Breedlove, AJW Thom, M Yamashita
– Dalton transactions (Cambridge, England : 2003)
(2020)
49,
2652
An Organic-Inorganic Hybrid Exhibiting Electrical Conduction and Single-Ion-Magnetism.
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z-Y Li, M Yamashita
– Angewandte Chemie (International ed. in English)
(2020)
59,
2399
An Organic‐Inorganic Hybrid Exhibiting Electrical Conduction and Single‐Ion‐Magnetism
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z Li, M Yamashita
– Angewandte Chemie
(2020)
132,
2420
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
– J Chem Theory Comput
(2020)
16,
1503
New approaches to study excited states in density functional theory: general discussion
JG Brandenburg, K Burke, E Fromager, M Gatti, S Giarrusso, NI Gidopoulos, P Gori-Giorgi, D Gowland, T Helgaker, MJP Hodgson, L Lacombe, G Levi, P-F Loos, NT Maitra, E Maurina Morais, N Mehta, F Monti, MR Mulay, K Pernal, L Reining, P Romaniello, MR Ryder, A Savin, D Sirbu, AM Teale, AJW Thom, DG Truhlar, J Wetherell, W Yang
– Faraday discussions
(2020)
224,
483
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
BC Huynh, AJW Thom
– Journal of chemical theory and computation
(2019)
16,
904
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– J Chem Theory Comput
(2019)
15,
6625
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction.
HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2019)
15,
4851
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