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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 for October 2023 are open with a deadline of 1st December 2022 for funded positions.

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

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
A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
HGA Burton, AJW Thom
– J Chem Theory Comput
(2019)
15,
4851
Using SCF metadynamics to extend density matrix embedding theory to excited states
HK Tran, T Van Voorhis, AJW Thom
– The Journal of Chemical Physics
(2019)
151,
034112
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo
NS Blunt, AJW Thom, CJC Scott
– Journal of Chemical Theory and Computation
(2019)
15,
3537
Parity-Time Symmetry in Hartree-Fock Theory
HGA Burton, AJW Thom, P-F Loos
– Journal of Chemical Theory and Computation
(2019)
15,
4374
Automated Acceleration of Dataflow-Oriented C Applications on FPGA-Based Systems
F Peverelli, M Rabozzi, S Cardamone, E Del Sozzo, AJW Thom, MD Santambrogio, L Di Tucci
– 2019 27TH IEEE ANNUAL INTERNATIONAL SYMPOSIUM ON FIELD-PROGRAMMABLE CUSTOM COMPUTING MACHINES (FCCM)
(2019)
00,
313
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
Diagrammatic Coupled Cluster Monte Carlo
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– J Phys Chem Lett
(2019)
10,
925
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
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