The Thom Group

Publications

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  • Currently displaying 61 - 80 of 89 publications
Author(s)
Publication title
Journal Name
Publication year
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
(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
(doi: 10.1021/acs.jctc.8b00379)
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems.
HGA Burton, M Gross, AJW Thom
J Chem Theory Comput
(2018)
14
(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
(doi: 10.1063/1.5003794)
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom
The Journal of Chemical Physics
(2017)
147
(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
(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
(2016)
(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
(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
Journal of Chemical Physics
(2016)
144
(doi: 10.1063/1.4942173)
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
J Chem Phys
(2016)
144
(doi: 10.1063/1.4940317)
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach.
HGA Burton, AJW Thom
J Chem Theory Comput
(2015)
12
(doi: 10.1021/acs.jctc.5b01005)
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, M Al Kadi, M Huebner, T Becker, G Gaydadjievll, A Brokalakis, A Nikitakis, AJW Thom, E Vansteenkiste, D Stroobandt
2015 IEEE 18TH INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE AND ENGINEERING (CSE)
(2015)
(doi: 10.1109/cse.2015.54)
Minimising biases in full configuration interaction quantum Monte Carlo
WA Vigor, JS Spencer, MJ Bearpark, AJW Thom
J Chem Phys
(2015)
142
(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
(doi: 10.5334/jors.bw)
Holomorphic Hartree-Fock Theory and Configuration Interaction.
HG Hiscock, AJW Thom
Journal of chemical theory and computation
(2014)
10
(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 Kuś, 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, C-M 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, T-C 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, S-P Mao, N Mardirossian, AV Marenich, SA Maurer, NJ Mayhall, E Neuscamman, CM Oana, R Olivares-Amaya, DP O’Neill, JA Parkhill, TM Perrine, R Peverati, A Prociuk, DR Rehn, E Rosta, NJ Russ, SM Sharada, S Sharma, DW Small, A Sodt, T Stein, D Stück, Y-C Su, AJW Thom, T Tsuchimochi, V Vanovschi, L Vogt, O Vydrov, T Wang, MA Watson, J Wenzel, A White, CF Williams, J Yang, S Yeganeh, SR Yost, Z-Q You, IY Zhang, X Zhang, Y Zhao, BR Brooks, GKL Chan, DM Chipman, CJ Cramer, WA Goddard, MS Gordon, WJ Hehre, A Klamt, HF Schaefer, MW Schmidt, CD Sherrill, DG Truhlar, A Warshel, X Xu, A Aspuru-Guzik, R Baer, AT Bell, NA Besley, J-D Chai, A Dreuw, BD Dunietz, TR Furlani, SR Gwaltney, C-P Hsu, Y Jung, J Kong, DS Lambrecht, W Liang, C Ochsenfeld, VA Rassolov, LV Slipchenko, JE Subotnik, T Van Voorhis, JM Herbert, AI Krylov, PMW Gill, M Head-Gordon
Molecular Physics
(2014)
113
(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
(doi: 10.1016/j.comptc.2014.03.030)
Novel H2 activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane frustrated Lewis pair
TJ Herrington, AJW Thom, AJP White, AE Ashley
Journal of the Chemical Society Dalton Transactions
(2012)
41
(doi: 10.1039/c2dt30384a)
Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods.
GH Booth, D Cleland, AJW Thom, A Alavi
Journal of Chemical Physics
(2011)
135
(doi: 10.1063/1.3624383)

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Yusuf Hamied Department of Chemistry
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