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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 now open.  The deadline for applications for the funding competition is 5th December 2023, but earlier applications are advised.

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

Studies on the Transcorrelated Method.
N Lee, AJW Thom
– Journal of chemical theory and computation
(2023)
19,
5743
(doi: 10.1021/acs.jctc.3c00046)
Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory
D Graf, AJW Thom
– J Chem Theory Comput
(2023)
19,
5427
(doi: 10.1021/acs.jctc.3c00441)
The density and pressure of helium nano-bubbles encapsulated in silicon
NC Pyper, AJW Thom, CT Whelan
– Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
(2023)
479,
20230081
(doi: 10.1098/rspa.2023.0081)
Corrected Density Functional Theory and the Random Phase Approximation: Improved Accuracy at Little Extra Cost
D Graf, AJW Thom
(2023)
(link to publication)
Exploring the parameter space of an endohedral atom in a cylindrical cavity
K Panchagnula, AJW Thom
(2023)
(link to publication)
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
LC Tazi, AJW Thom
(2023)
(link to publication)
A hybrid stochastic configuration interaction–coupled cluster approach for multireference systems
M-A Filip, AJW Thom
– The Journal of chemical physics
(2023)
158,
184101
(doi: 10.1063/5.0145767)
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, DM Ramo, AJW Thom
(2023)
(link to publication)
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
D Graf, AJW Thom
(2023)
(link to publication)
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
M-A Filip, AJW Thom
(2023)
(link to publication)
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Research Group

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk

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