Publications

Tips on using this search form

All search terms are case-insensitive
If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
To reset the search form, click here

Currently displaying 81 - 100 of 105 publications

Author(s)

Publication title

Journal Name

Publication year

Min

Max

Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion

CJC Scott, AJW Thom

J Chem Phys

(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)

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

(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

J Chem Phys

(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

J Chem Phys

(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)

167

(doi: 10.1021/acs.jctc.5b01005)

Holomorphic Hartree-Fock theory: an inherently multireference approach

HGA Burton, AJW Thom

(2015)

(doi: 10.48550/arxiv.1509.01179)

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

(2015)

339

(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

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)

(doi: 10.5334/jors.bw)

Holomorphic Hartree–Fock Theory and Configuration Interaction

HG Hiscock, AJW Thom

Journal of chemical theory and computation

(2014)

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 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

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

(doi: 10.1016/j.comptc.2014.03.030)