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Department of Chemistry

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 1.2 released January 2018) 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.


Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom
– Journal of Chemical Theory and Computation
Holomorphic Hartree–Fock Theory: The Nature of Two-Electron Problems
HGA Burton, M Gross, AJW Thom
– Journal of Chemical Theory and Computation
A study of the dense uniform electron gas with high orders of coupled cluster.
VA Neufeld, AJW Thom
– J. Chem. Phys.
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
CJC Scott, AJW Thom
– J. Chem. Phys.
An Open Reconfigurable Research Platform as Stepping Stone to Exascale High-Performance Computing
D Stroobandt, CB Ciobanu, MD Santambrogio, G Figueiredo, A Brokalakis, D Pnevmatikatos, M Huebner, T Becker, AJW Thom
– Proceedings of the 2017 Design, Automation and Test in Europe, DATE 2017
EXTRA: Towards the Exploitation of eXascale Technology for Reconfigurable Architectures
D Stroobandt, AL Varbanescu, CB Ciobanu, M Al Kadi, A Brokalakis, G Charitopoulos, T Todman, X Niu, D Pnevmatikatos, A Kulkarni, E Vansteenkiste, W Luk, MD Santambrogio, D Sciuto, M Huebner, T Becker, G Gaydadjiev, A Nikitakis, AJW Thom
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– J. Chem. Phys.
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
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
– J. Chem. Phys.
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
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01223 336470

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