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Currently displaying 61 - 80 of 83 publications

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 & TEST IN EUROPE CONFERENCE & EXHIBITION (DATE)

(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)

(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

– J Chem Phys

(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

– 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 Ressearch Software

(2015)

(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

– Proceedings - IEEE 18th International Conference on Computational Science and Engineering, CSE 2015

(2015)

339

(doi: 10.1109/CSE.2015.54)

Holomorphic Hartree–Fock Theory and Configuration Interaction

HG Hiscock, AJW Thom

– Journal of Chemical Theory and Computation

(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,

(doi: 10.1016/j.comptc.2014.03.030)