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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 1.4 released February 2019) 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 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

Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states
HGA Burton, AJW Thom, P-F Loos
– J Chem Phys
(2019)
150,
041103
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
VA Neufeld, AJW Thom
– J Chem Theory Comput
(2019)
15,
127
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, RD Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
– Journal of Chemical Theory and Computation
acs.jctc.8b01217
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
– J Chem Theory Comput
(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
– J Chem Phys
(2017)
147,
194105
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom
– The Journal of Chemical Physics
(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)
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Research Group

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk