CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ... The Journal of Chemical Physics 152 (19), 2020 | 2022 | 2020 |
Performance analysis of asynchronous Jacobi’s method implemented in MPI, SHMEM and OpenMP I Bethune, JM Bull, NJ Dingle, NJ Higham The International Journal of High Performance Computing Applications 28 (1 …, 2014 | 55* | 2014 |
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data A Shkurti, R Goni, P Andrio, E Breitmoser, I Bethune, M Orozco, ... SoftwareX 5, 44-50, 2016 | 50 | 2016 |
Linear instability, nonlinear instability, and ligament dynamics in three-dimensional laminar two-layer liquid/liquid flows LO Náraigh, P Valluri, D Scott, I Bethune, PDM Spelt | 43 | 2013 |
CoCo-MD: A Simple and Effective Method for the Enhanced Sampling of Conformational Space A Shkurti, ID Styliari, V Balasubramanian, I Bethune, C Pedebos, S Jha, ... Journal of chemical theory and computation 15 (4), 2587-2596, 2019 | 28 | 2019 |
How does blood regulate cerebral temperatures during hypothermia? S Blowers, I Marshall, M Thrippleton, P Andrews, B Harris, I Bethune, ... Scientific Reports 8 (1), 7877, 2018 | 26 | 2018 |
ExTASY: Scalable and flexible coupling of MD simulations and advanced sampling techniques V Balasubramanian, I Bethune, A Shkurti, E Breitmoser, E Hruska, ... e-Science (e-Science), 2016 IEEE 12th International Conference on, 361-370, 2016 | 25 | 2016 |
Optimising CP2K for the Intel Xeon Phi F Reid, I Bethune Partnership for Advanced Computing in Europe (PRACE) White Paper 140, 2014 | 24 | 2014 |
Adapting a network topology IA Bethune, GD Hutchison, BJ Smith US Patent 8,352,866, 2013 | 17 | 2013 |
Executing dynamic heterogeneous workloads on Blue Waters with RADICAL-Pilot M Santcroos, R Castain, A Merzky, I Bethune, S Jha Cray User Group 2016, 2016 | 12 | 2016 |
MIST: a simple and efficient molecular dynamics abstraction library for integrator development I Bethune, R Banisch, E Breitmoser, ABK Collis, G Gibb, G Gobbo, ... Computer Physics Communications 236, 224-236, 2019 | 8 | 2019 |
Porting of the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems I Bethune, A Gloess, J Hutter, A Lazzaro, H Pabst, F Reid arXiv preprint arXiv:1708.03604, 2017 | 7 | 2017 |
Mapping application performance to HPC architecture A Gray, I Bethune, R Kenway, L Smith, M Guest, C Kitchen, P Calleja, ... Computer Physics Communications 183 (3), 520-529, 2012 | 7 | 2012 |
STORAGE AREA NETWORK CONFIGURATION I Bethune, GD Hutchison, BJ Smith EP Patent 2,294,778, 2011 | 7 | 2011 |
Million Atom KS-DFT with CP2K I Bethune, A Carter, X Guo, P Korosoglou | 7 | 2011 |
Voxel-based finite element modelling with VOX-FE2 N Banglawala, I Bethune, M Fagan, R Holbrey | 6 | 2015 |
Solving Large Sparse Linear Systems using Asynchronous Multisplitting N Brown, JM Bull, I Bethune | 5 | 2013 |
Adding Parallel I/O to PARA-BMU N Johnson, I Bethune | 5 | 2012 |
Parallel Visualisation on HPCx I Bethune HPCx Technical Reports, 2008 | 5 | 2008 |
High-performance computational fluid dynamics: a custom-code approach J Fannon, JC Loiseau, P Valluri, I Bethune, LÓ Náraigh European Journal of Physics 37 (4), 045001, 2016 | 4* | 2016 |