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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.

Publications

Large scale parallelization in stochastic coupled cluster.
JS Spencer, VA Neufeld, WA Vigor, RST Franklin, AJW Thom
– The Journal of chemical physics
(2018)
149,
204103
Modeling Electron Transfers Using Quasidiabatic Hartree-Fock States.
KT Jensen, RL Benson, S Cardamone, AJW Thom
– Journal of chemical theory and computation
(2018)
14,
4629
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems
HGA Burton, M Gross, AJW Thom
– J Chem Theory Comput
(2018)
14,
607
A study of the dense uniform electron gas with high orders of coupled cluster.
VA Neufeld, AJW Thom
– The Journal of chemical physics
(2017)
147,
194105
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom
– J Chem Phys
(2017)
147,
124105
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 & TEST IN EUROPE CONFERENCE & EXHIBITION (DATE)
(2017)
416
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
– 2016 11th International Symposium on Reconfigurable Communication-Centric Systems-on-Chip, ReCoSoC 2016
(2016)
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– J Chem Phys
(2016)
144,
094110
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
(2016)
144,
084108
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
– The Journal of chemical physics
(2016)
144,
044111
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Research Groups

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk