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Department of Chemistry

 
Portrait of ajwt3

Alex Thom is a University Lecturer in Theoretical Chemistry in the University of Cambridge, as well as being a Fellow of Girton College and Director of Studies in Chemistry 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 have been 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 please send a CV 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

Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– Journal of Theoretical and Computational Chemistry
acs.jctc.9b00741
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2019)
15,
4851
Using SCF metadynamics to extend density matrix embedding theory to excited states
HK Tran, T Van Voorhis, AJW Thom
– J Chem Phys
(2019)
151,
034112
Parity-Time Symmetry in Hartree-Fock Theory.
HGA Burton, AJW Thom, P-F Loos
– Journal of Chemical Theory and Computation
(2019)
15,
4374
Field-programmable gate arrays and quantum Monte Carlo: Power efficient coprocessing for scalable high-performance computing
S Cardamone, JRR Kimmitt, HGA Burton, TJ Todman, S Li, W Luk, AJW Thom
– International Journal of Quantum Chemistry
(2019)
119,
e25853
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo.
NS Blunt, AJW Thom, CJC Scott
– Journal of chemical theory and computation
(2019)
15,
3537
A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
4851
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, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
15,
1728
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– Journal of Physical Chemistry Letters
(2019)
10,
925
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states
HGA Burton, AJW Thom, P-F Loos
– The Journal of Chemical Physics
(2019)
150,
041103
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Research Group

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk