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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

Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
094110
(doi: 10.1063/1.4943113)
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
JS Spencer, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
084108
(doi: 10.1063/1.4942173)
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
044111
(doi: 10.1063/1.4940317)
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach
HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2015)
12,
167
(doi: 10.1021/acs.jctc.5b01005)
Minimising biases in full configuration interaction quantum Monte Carlo
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– Journal of Chemical Physics
(2015)
142,
104101
(doi: 10.1063/1.4913644)
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, AJW Thom
– Journal of Open Research Software
(2015)
3,
9
(doi: 10.5334/jors.bw)
EXTRA: Towards an efficient open platform for reconfigurable High Performance Computing
CB Ciobanu, AL Varbanescu, D Pnevmatikatos, G Charitopoulos, X Niu, W Luk, MD Santambrogio, D Sciuto, MA Kadi, M Huebner, T Becker, G Gaydadjiev, A Brokalakis, A Nikitakis, AJW Thom, E Vansteenkiste, D Stroobandt
– 2015 IEEE 18TH INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE AND ENGINEERING (CSE)
(2015)
339
(doi: 10.1109/cse.2015.54)
Holomorphic Hartree–Fock Theory and Configuration Interaction
HG Hiscock, AJW Thom
– J Chem Theory Comput
(2014)
10,
4795
(doi: 10.1021/ct5007696)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, AW Lange, A Behn, J Deng, X Feng, D Ghosh, M Goldey, PR Horn, LD Jacobson, I Kaliman, RZ Khaliullin, T Kus̈, A Landau, J Liu, EI Proynov, YM Rhee, RM Richard, MA Rohrdanz, RP Steele, EJ Sundstrom, HL Woodcock, PM Zimmerman, D Zuev, B Albrecht, E Alguire, B Austin, GJO Beran, YA Bernard, E Berquist, K Brandhorst, KB Bravaya, ST Brown, D Casanova, CM Chang, Y Chen, SH Chien, KD Closser, DL Crittenden, M Diedenhofen, RA Distasio, H Do, AD Dutoi, RG Edgar, S Fatehi, L Fusti-Molnar, A Ghysels, A Golubeva-Zadorozhnaya, J Gomes, MWD Hanson-Heine, PHP Harbach, AW Hauser, EG Hohenstein, ZC Holden, TC Jagau, H Ji, B Kaduk, K Khistyaev, J Kim, J Kim, RA King, P Klunzinger, D Kosenkov, T Kowalczyk, CM Krauter, KU Lao, AD Laurent, KV Lawler, SV Levchenko, CY Lin, F Liu, E Livshits, RC Lochan, A Luenser, P Manohar, SF Manzer, SP Mao, N Mardirossian, AV Marenich, SA Maurer, NJ Mayhall, E Neuscamman, CM Oana, R Olivares-Amaya, DP Oneill, JA Parkhill, TM Perrine, R Peverati, A Prociuk, DR Rehn, E Rosta, NJ Russ, SM Sharada, S Sharma, DW Small, A Sodt
– Molecular Physics
(2014)
113,
184
(doi: 10.1080/00268976.2014.952696)
Choosing RASSCF orbital active spaces for multiple electronic states
F Krausbeck, D Mendive-Tapia, AJW Thom, MJ Bearpark
– Computational and Theoretical Chemistry
(2014)
1040-1041,
14
(doi: 10.1016/j.comptc.2014.03.030)
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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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    About the University

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