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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

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
1728
(doi: 10.1021/acs.jctc.8b01217)
Diagrammatic Coupled Cluster Monte Carlo
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The journal of physical chemistry letters
(2019)
10,
925
(doi: 10.1021/acs.jpclett.9b00067)
Field-Programmable Gate Arrays and Quantum Monte Carlo: Power Efficient Co-processing for Scalable High-Performance Computing
S Cardamone, JRR Kimmitt, HGA Burton, TJ Todman, S Li, W Luk, AJW Thom
– International Journal of Quantum Chemistry
(2019)
119,
e25853
(doi: 10.1002/qua.25853)
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states
HGA Burton, AJW Thom, P-F Loos
– The Journal of chemical physics
(2019)
150,
041103
(doi: 10.1063/1.5085121)
Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
127
(doi: 10.1021/acs.jctc.8b00844)
Large scale parallelization in stochastic coupled cluster
JS Spencer, VA Neufeld, WA Vigor, RST Franklin, AJW Thom
– The Journal of chemical physics
(2018)
149,
204103
(doi: 10.1063/1.5047420)
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
(2018)
(doi: 10.48550/arxiv.1811.11679)
Modeling Electron Transfers Using Quasidiabatic Hartree–Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom
– Journal of Chemical Theory and Computation
(2018)
14,
4629
(doi: 10.1021/acs.jctc.8b00379)
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems.
HGA Burton, M Gross, AJW Thom
– Journal of Chemical Theory and Computation
(2018)
14,
607
(doi: 10.1021/acs.jctc.7b00980)
A study of the dense uniform electron gas with high orders of coupled cluster
VA Neufeld, AJW Thom
– Journal of Chemical Physics
(2017)
147,
194105
(doi: 10.1063/1.5003794)
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Head of group

Research Interest Group

Theoretical

Telephone number

01223 336470

Email address

College

Peterhouse

Research Interests

Study at Cambridge

About the University

Research at Cambridge