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Yusuf Hamied Department of Chemistry

 
Portrait of ajwt3

Alex Thom is a University Lecturer in Theoretical Chemistry in the University of Cambridge, as well as being a Fellow of Girton College and 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 https://www.ch.cam.ac.uk/pgapp/how-apply 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.

Dr Thom discusses his research

Publications

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
– Journal of Chemical Physics
(2021)
155,
084801
A stochastic approach to unitary coupled cluster
M-A Filip, AJW Thom
– J Chem Phys
(2020)
153,
214106
Towards a holomorphic Density Functional Theory
RA Zarotiadis, HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
7400
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
(2020)
153,
144117
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach.
HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2020)
16,
5586
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 – A European Journal
(2020)
26,
6036
Ionic-caged heterometallic bismuth–platinum complex exhibiting electrocatalytic CO2 reduction
T Yoshida, HM Ahsan, H-T Zhang, DC Izuogu, H Abe, H Ohtsu, T Yamaguchi, BK Breedlove, AJW Thom, M Yamashita
– Dalton transactions (Cambridge, England : 2003)
(2020)
49,
2652
An Organic–Inorganic Hybrid Exhibiting Electrical Conduction and Single-Ion Magnetism
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z-Y Li, M Yamashita
– Angewandte Chemie - International Edition
(2020)
59,
2399
An Organic‐Inorganic Hybrid Exhibiting Electrical Conduction and Single‐Ion‐Magnetism
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z Li, M Yamashita
– Angewandte Chemie
(2020)
132,
2420
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
1503
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Research Group

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk