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Currently displaying 81 - 100 of 104 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

(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

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

The 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 Ressearch Software

(2015)

(doi: 10.5334/jors.bw)

Holomorphic Hartree-Fock Theory and Configuration Interaction.

HG Hiscock, AJW Thom

J Chem Theory Comput

(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)