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Yusuf Hamied Department of Chemistry

Portrait of ajwt3

University Lecturer

Alex Thom is a University Lecturer in Theoretical Chemistry in the University of Cambridge, as well as being a Director of Studies in Chemistry at Magdalene College. 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 1.5 released March 2021) 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 Initiative for Planetary Science and 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.  The 2022 application process is now open with details available at with a deadline of December 2rd 2021 for consideration for funding.

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.

Summer Internships 2022

Up to 6 funded sumnmer internships are available.  See Jobs and Studentships

Dr Thom discusses his research


Making the most of data: Quantum Monte Carlo postanalysis revisited
T Ichibha, VA Neufeld, K Hongo, R Maezono, AJW Thom
– Physical Review E: Statistical, Nonlinear, and Soft Matter Physics
Insight into the Gd-Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd-Pt Complex
T Yoshida, A Shabana, H Zhang, DC Izuogu, T Sato, K Fuku, H Abe, Y Horii, G Cosquer, N Hoshino, T Akutagawa, AJW Thom, S Takaishi, M Yamashita
– Bulletin of the Chemical Society of Japan
Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction.
N Lee, AJW Thom
– Journal of chemical theory and computation
Code supporting "Localised Spin Rotation: A Size-Consistent Approach to Non-Orthogonal Configuration Interaction"
A Thom
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, P Pokhilko, AF White, MP Coons, AL Dempwolff, Z Gan, D Hait, PR Horn, LD Jacobson, I Kaliman, J Kussmann, AW Lange, KU Lao, DS Levine, J Liu, SC McKenzie, AF Morrison, KD Nanda, F Plasser, DR Rehn, ML Vidal, Z-Q You, Y Zhu, B Alam, BJ Albrecht, A Aldossary, E Alguire, JH Andersen, V Athavale, D Barton, K Begam, A Behn, N Bellonzi, YA Bernard, EJ Berquist, HGA Burton, A Carreras, K Carter-Fenk, R Chakraborty, AD Chien, KD Closser, V Cofer-Shabica, S Dasgupta, M de Wergifosse, J Deng, M Diedenhofen, H Do, S Ehlert, P-T Fang, S Fatehi, Q Feng, T Friedhoff, J Gayvert, Q Ge, G Gidofalvi, M Goldey, J Gomes, CE González-Espinoza, S Gulania, AO Gunina, MWD Hanson-Heine, PHP Harbach, A Hauser, MF Herbst, M Hernández Vera, M Hodecker, ZC Holden, S Houck, X Huang, K Hui, BC Huynh, M Ivanov, Á Jász, H Ji, H Jiang, B Kaduk, S Kähler, K Khistyaev, J Kim, G Kis, P Klunzinger, Z Koczor-Benda, JH Koh, D Kosenkov, L Koulias, T Kowalczyk, CM Krauter, K Kue, A Kunitsa, T Kus, I Ladjánszki, A Landau, KV Lawler, D Lefrancois, S Lehtola, RR Li, Y-P Li, J Liang, M Liebenthal, H-H Lin, Y-S Lin, F Liu, K-Y Liu, M Loipersberger, A Luenser, A Manjanath, P Manohar, E Mansoor, SF Manzer, S-P Mao, AV Marenich, T Markovich, S Mason, SA Maurer, PF McLaughlin, MFSJ Menger, J-M Mewes, SA Mewes, P Morgante, JW Mullinax, KJ Oosterbaan, G Paran, AC Paul, SK Paul, F Pavošević, Z Pei, S Prager, EI Proynov, Á Rák, E Ramos-Cordoba, B Rana, AE Rask, A Rettig, RM Richard, F Rob, E Rossomme, T Scheele, M Scheurer, M Schneider, N Sergueev, SM Sharada, W Skomorowski, DW Small, CJ Stein, Y-C Su, EJ Sundstrom, Z Tao, J Thirman, GJ Tornai, T Tsuchimochi, NM Tubman, SP Veccham, O Vydrov, J Wenzel, J Witte, A Yamada, K Yao, S Yeganeh, SR Yost, A Zech, IY Zhang, X Zhang, Y Zhang, D Zuev, A Aspuru-Guzik, AT Bell, NA Besley, KB Bravaya, BR Brooks, D Casanova, J-D Chai, S Coriani, CJ Cramer, G Cserey, AE DePrince, RA DiStasio, A Dreuw, BD Dunietz, TR Furlani, WA Goddard, S Hammes-Schiffer, T Head-Gordon, WJ Hehre, C-P Hsu, T-C Jagau, Y Jung, A Klamt, J Kong, DS Lambrecht, W Liang, NJ Mayhall, CW McCurdy, JB Neaton, C Ochsenfeld, JA Parkhill, R Peverati, VA Rassolov, Y Shao, LV Slipchenko, T Stauch, RP Steele, JE Subotnik, AJW Thom, A Tkatchenko, DG Truhlar, T Van Voorhis, TA Wesolowski, KB Whaley, HL Woodcock, PM Zimmerman, S Faraji, PMW Gill, M Head-Gordon, JM Herbert, AI Krylov
– The Journal of Chemical Physics
A stochastic approach to unitary coupled cluster
M-A Filip, AJW Thom
– J Chem Phys
Towards a Holomorphic Density Functional Theory
RA Zarotiadis, HGA Burton, AJW Thom
– Journal of chemical theory and computation
Theory and implementation of a novel stochastic approach to coupled cluster
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of chemical physics
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach.
HGA Burton, AJW Thom
– J Chem Theory Comput
Periodicity of Single-Molecule Magnet Behaviour of Heterotetranuclear Lanthanide Complexes across the Lanthanide Series: A Compendium.
DC Izuogu, T Yoshida, G Cosquer, JN Asegbeloyin, H Zhang, AJW Thom, M Yamashita
– Chemistry
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Research Group

Research Interest Group

Telephone number

01223 336470

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