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  • Currently displaying 61 - 80 of 91 publications
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
(doi: 10.1063/1.5085121)
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
(doi: 10.1021/acs.jctc.8b00844)
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
(2018)
(doi: 10.48550/arxiv.1811.11679)
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
(doi: 10.1063/1.5047420)
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
(doi: 10.1021/acs.jctc.8b00379)
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems.
HGA Burton, M Gross, AJW Thom
– Journal of chemical theory and computation
(2018)
14,
607
(doi: 10.1021/acs.jctc.7b00980)
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
(doi: 10.1063/1.5003794)
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
CJC Scott, AJW Thom
– Journal of Chemical Physics
(2017)
147,
124105
(doi: 10.1063/1.4991795)
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
(2017)
39,
416
(doi: 10.23919/date.2017.7927026)
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)
1
(doi: 10.1109/recosoc.2016.7533896)
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
094110
(doi: 10.1063/1.4943113)
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
(doi: 10.1063/1.4942173)
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
– The Journal of Chemical Physics
(2016)
144,
044111
(doi: 10.1063/1.4940317)
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach
HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2015)
12,
167
(doi: 10.1021/acs.jctc.5b01005)
Minimising biases in full configuration interaction quantum Monte Carlo
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
– Journal of Chemical Physics
(2015)
142,
104101
(doi: 10.1063/1.4913644)
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, AJW Thom
– Journal of Open Research Software
(2015)
3,
9
(doi: 10.5334/jors.bw)
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
– 2015 IEEE 18TH INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE AND ENGINEERING (CSE)
(2015)
339
(doi: 10.1109/cse.2015.54)
Holomorphic Hartree–Fock Theory and Configuration Interaction
HG Hiscock, AJW Thom
– J Chem Theory Comput
(2014)
10,
4795
(doi: 10.1021/ct5007696)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, AW Lange, A Behn, J Deng, X Feng, D Ghosh, M Goldey, PR Horn, LD Jacobson, I Kaliman, RZ Khaliullin, T Kus̈, A Landau, J Liu, EI Proynov, YM Rhee, RM Richard, MA Rohrdanz, RP Steele, EJ Sundstrom, HL Woodcock, PM Zimmerman, D Zuev, B Albrecht, E Alguire, B Austin, GJO Beran, YA Bernard, E Berquist, K Brandhorst, KB Bravaya, ST Brown, D Casanova, CM Chang, Y Chen, SH Chien, KD Closser, DL Crittenden, M Diedenhofen, RA Distasio, H Do, AD Dutoi, RG Edgar, S Fatehi, L Fusti-Molnar, A Ghysels, A Golubeva-Zadorozhnaya, J Gomes, MWD Hanson-Heine, PHP Harbach, AW Hauser, EG Hohenstein, ZC Holden, TC Jagau, H Ji, B Kaduk, K Khistyaev, J Kim, J Kim, RA King, P Klunzinger, D Kosenkov, T Kowalczyk, CM Krauter, KU Lao, AD Laurent, KV Lawler, SV Levchenko, CY Lin, F Liu, E Livshits, RC Lochan, A Luenser, P Manohar, SF Manzer, SP Mao, N Mardirossian, AV Marenich, SA Maurer, NJ Mayhall, E Neuscamman, CM Oana, R Olivares-Amaya, DP Oneill, JA Parkhill, TM Perrine, R Peverati, A Prociuk, DR Rehn, E Rosta, NJ Russ, SM Sharada, S Sharma, DW Small, A Sodt
– Molecular Physics
(2014)
113,
184
(doi: 10.1080/00268976.2014.952696)
Choosing RASSCF orbital active spaces for multiple electronic states
F Krausbeck, D Mendive-Tapia, AJW Thom, MJ Bearpark
– Computational and Theoretical Chemistry
(2014)
1040-1041,
14
(doi: 10.1016/j.comptc.2014.03.030)

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