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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 and am happy to be contacted with questions about using this.

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.


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
Holomorphic Hartree–Fock Theory and Configuration Interaction
HG Hiscock, AJW 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, C-M 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, T-C 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, S-P 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, T Stein, D Stück, Y-C Su, AJW Thom, T Tsuchimochi, V Vanovschi, L Vogt, O Vydrov, T Wang, MA Watson, J Wenzel, A White, CF Williams, J Yang, S Yeganeh, SR Yost, Z-Q You, IY Zhang, X Zhang, Y Zhao, BR Brooks, GKL Chan, DM Chipman, CJ Cramer, WA Goddard, MS Gordon, WJ Hehre, A Klamt, HF Schaefer, MW Schmidt, CD Sherrill, DG Truhlar, A Warshel, X Xu, A Aspuru-Guzik, R Baer, AT Bell, NA Besley, J-D Chai, A Dreuw, BD Dunietz, TR Furlani, SR Gwaltney, C-P Hsu, Y Jung, J Kong, DS Lambrecht, W Liang, C Ochsenfeld, VA Rassolov, LV Slipchenko, JE Subotnik, T Van Voorhis, JM Herbert, AI Krylov, PMW Gill, M Head-Gordon – Molecular Physics (2015) 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
Novel H2 activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane frustrated Lewis pair
TJ Herrington, AJ Thom, AJ White, AE Ashley – Dalton transactions (Cambridge, England : 2003) (2012) 41, 9019
Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods.
GH Booth, D Cleland, AJ Thom, A Alavi – The Journal of chemical physics (2011) 135, 084104
Stochastic Coupled Cluster Theory
AJ Thom – Phys Rev Lett (2010) 105, 263004
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction.
AJ Thom, M Head-Gordon – The Journal of chemical physics (2009) 131, 124113
Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space.
GH Booth, AJ Thom, A Alavi – The Journal of chemical physics (2009) 131, 054106
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.
AJ Thom, EJ Sundstrom, M Head-Gordon – Physical chemistry chemical physics : PCCP (2009) 11, 11297
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Research Group

Research Interest Group

Telephone number

01223 336470

Email address