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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

Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
BC Huynh, AJW Thom
– J Chem Theory Comput
(2020)
16,
904
(doi: 10.1021/acs.jctc.9b00900)
New approaches to study excited states in density functional theory: general discussion
JG Brandenburg, K Burke, E Fromager, M Gatti, S Giarrusso, NI Gidopoulos, P Gori-Giorgi, D Gowland, T Helgaker, MJP Hodgson, L Lacombe, G Levi, P-F Loos, NT Maitra, E Maurina Morais, N Mehta, F Monti, MR Mulay, K Pernal, L Reining, P Romaniello, MR Ryder, A Savin, D Sirbu, AM Teale, AJW Thom, DG Truhlar, J Wetherell, W Yang
– Faraday Discussions
(2020)
224,
483
(doi: 10.1039/d0fd90026e)
Multireference Stochastic Coupled Cluster.
M-A Filip, CJC Scott, AJW Thom
– Journal of chemical theory and computation
(2019)
15,
6625
(doi: 10.1021/acs.jctc.9b00741)
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
(doi: 10.1021/acs.jctc.9b00441)
General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
HGA Burton, AJW Thom
– J Chem Theory Comput
(2019)
15,
4851
(doi: 10.26434/chemrxiv.8089307)
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
(doi: 10.1063/1.5096177)
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
(doi: 10.1021/acs.jctc.9b00049)
PT-Symmetry in Hartree--Fock Theory
HGA Burton, AJW Thom, P-F Loos
– Journal of Chemical Theory and Computation
(2019)
15,
4374
(doi: 10.1021/acs.jctc.9b00289)
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 IEEE 27th Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)
(2019)
00,
313
(doi: 10.1109/FCCM.2019.00054)
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)
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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