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Yusuf Hamied Department of Chemistry

 

Dr Alex Thom

University Lecturer

Alex Thom is a University Lecturer 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 2024 are still open.  The deadline for applications for the funding competition has now passed, but applications with external funding are still welcome until 31st January 2024 for MPhil and 16th May 2024 for PhD. 

NEW Funded PhD Studentship:Chiral Selectivity on Magnetic Surfaces  Application deadline 8th January
 

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

On Symmetry and the Reality of Holomorphic Hartree--Fock Wavefunctions
BC Huynh, AJW Thom
(2020)
(link to publication)
A stochastic approach to unitary coupled cluster.
M-A Filip, AJW Thom
– The Journal of chemical physics
(2020)
153,
214106
(doi: 10.1063/5.0026141)
Towards a Holomorphic Density Functional Theory
RA Zarotiadis, HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2020)
16,
7400
(doi: 10.1021/acs.jctc.0c00822)
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
(2020)
153,
144117
(doi: 10.1063/5.0026513)
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
(doi: 10.1021/acs.jctc.0c00468)
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom
(2020)
(doi: 10.48550/arxiv.2005.03962)
(link to publication)
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
(2020)
26,
6036
(doi: 10.1002/chem.202000161)
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 Trans
(2020)
49,
2652
(doi: 10.1039/c9dt04817k)
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods.
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
1503
(doi: 10.1021/acs.jctc.9b01023)
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
(2020)
59,
2399
(doi: 10.1002/anie.201910523)
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Research Group

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Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk

College

Peterhouse

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