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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 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 a PhD in my group, please contact my secretary, sending a CV by email.  The October 2020 intake process is towards its conclusion, but I am happy to consider applications to start at other dates.  The 2021 application process is likely to start in September 2020.

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 past example projects can be found here.

 

Publications

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
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods.
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
1503
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
BC Huynh, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
904
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
(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 Li, M Yamashita
– Angewandte Chemie
(2020)
132,
2420
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 Edition
(2020)
59,
2399
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– Journal of Chemical Theory and Computation
(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
PT-Symmetry in Hartree--Fock Theory
HGA Burton, AJW Thom, P-F Loos
– Journal of Chemical Theory and Computation
(2019)
15,
4374
Using SCF metadynamics to extend density matrix embedding theory to excited states
HK Tran, T Van Voorhis, AJW Thom
– Journal of Chemical Physics
(2019)
151,
034112
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Research Group

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk