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Yusuf Hamied Department of Chemistry

Portrait of ajwt3

Alex Thom is a University Lecturer in Theoretical Chemistry in the University of Cambridge, as well as being a Fellow of Girton College and 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 using new methodology, and investigation of the electronic structure of molecules using localized orbital techniques.

I am also a developer of the HANDE QMC package (version 1.4 released February 2019) 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.

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 2021 application process is now open with details available at with a deadline of December 3rd 2020 for consideration for funding.

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


A stochastic approach to unitary coupled cluster.
M-A Filip, AJW Thom
– The Journal of chemical physics
Towards a holomorphic Density Functional Theory
RA Zarotiadis, HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
Theory and implementation of a novel stochastic approach to coupled cluster.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of chemical physics
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach.
HGA Burton, AJW Thom
– J Chem Theory Comput
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
Ionic-caged heterometallic bismuth–platinum complex exhibiting electrocatalytic CO 2 reduction
T Yoshida, HM Ahsan, H-T Zhang, DC Izuogu, H Abe, H Ohtsu, T Yamaguchi, BK Breedlove, AJW Thom, M Yamashita
– Dalton Transactions
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
– Angew Chem Int Ed Engl
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
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
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
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01223 336470

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