skip to content

Dr Alexander Thom

Portrait of ajwt3

Alex Thom is a Royal Society Research Fellow in the University of Cambridge, and a Director of Studies in Physical Natural Sciences 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 using new methodology, and investigation of the electronic structure of molecules using localized orbital techniques.

I am also a developer of the HANDE QMC package (version 1.0 released April 2016) which (amongst many features) performs Full Configuration Interaction Quantum Monte Carlo and Coupled Cluster Monte Carlo, and am happy to be contacted with questions about using this or potential applications.

As part of the EXTRA Consortium, we are 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.

PhD Positions

If you are interested in pursuing a PhD in my group, please contact me by email.  I am part of the Centre for Doctoral Training in Computational Methods for Materials Science which will have some PhD positions available early in the new year.  Some past example projects can be found here.


Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.
WA Vigor, JS Spencer, MJ Bearpark, AJ Thom – The Journal of chemical physics (2016) 144, 094110
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas.
JS Spencer, AJ Thom – The Journal of chemical physics (2016) 144, 084108
Linked coupled cluster Monte Carlo
RS Franklin, JS Spencer, A Zoccante, AJ Thom – The Journal of chemical physics (2016) 144, 044111
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 – Proceedings - IEEE 18th International Conference on Computational Science and Engineering, CSE 2015 (2016) 339
Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach
HG Burton, AJ Thom – Journal of Chemical Theory and Computation (2015) 12, 167
Minimising biases in full configuration interaction quantum Monte Carlo.
WA Vigor, JS Spencer, MJ Bearpark, AJ Thom – The Journal of chemical physics (2015) 142, 104101
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 Ressearch Software (2015) 3
Holomorphic Hartree–Fock Theory and Configuration Interaction
HG Hiscock, AJ Thom – Journal of Chemical Theory and Computation (2014) 10, 4795
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 – Molecular Physics (2014) 113, 184
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
  • 1 of 3
  • >

Research Interest Group

Telephone number

01223 336470

Email address