skip to content

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 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

A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
HGA Burton, AJW Thom
– J Chem Theory Comput
(2019)
PT-Symmetry in Hartree--Fock Theory
HGA Burton, AJW Thom, P-F Loos
– Journal of Chemical Theory and Computation
(2019)
15,
4374
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2019)
acs.jctc.9b00441
Using SCF metadynamics to extend density matrix embedding theory to excited states.
HK Tran, T Van Voorhis, AJW Thom
– Journal of Chemical Physics
(2019)
151,
034112
Field-Programmable Gate Arrays and Quantum Monte Carlo: Power Efficient Co-processing 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
– J Chem Theory Comput
(2019)
15,
3537
PT-Symmetry in Hartree–Fock Theory
HGA Burton, A Thom, P-F Loos
(2019)
Diagrammatic Coupled Cluster Monte Carlo
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The 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
– Journal of Chemical Physics
(2019)
150,
041103
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
VA Neufeld, AJW Thom
– Journal of chemical theory and computation
(2019)
15,
127
  • 1 of 5
  • >

Research Group

Research Interest Group

Telephone number

01223 336470

Email address

ajwt3@cam.ac.uk