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Yusuf Hamied Department of Chemistry

 

Dr Alex Thom

University Associate Professor

Alex Thom is a University Associate Professor 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 2025 are now open. For consideration in the funding competition applications must be received by 3rd December 2024.  Applicants with external funding will still be able to apply in early 2025. 
 

I am part of the Centre for Doctoral Training in Computational Methods for Materials Science and the SynTech Centre for Doctoral Training as well as the Leverhulme Centre for Life in the Universe which all 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

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 Nonorthogonal Configuration Interaction
HGA Burton, AJW Thom
– J Chem Theory Comput
(2019)
15,
4851
(doi: 10.26434/chemrxiv.8089307.v1)
Using SCF metadynamics to extend density matrix embedding theory to excited states.
HK Tran, T Van Voorhis, AJW Thom
– J Chem Phys
(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
– J Chem Theory Comput
(2019)
15,
3537
(doi: 10.1021/acs.jctc.9b00049)
Parity-Time Symmetry in Hartree–Fock Theory
HGA Burton, AJW Thom, P-F Loos
– J Chem Theory Comput
(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 27TH IEEE 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)
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
– J Chem Phys
(2019)
150,
041103
(doi: 10.1063/1.5085121)
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Research Group

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk

College

Peterhouse

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