Towards an assessment of the accuracy of density functional theory for first principles simulations of water JC Grossman, E Schwegler, EW Draeger, F Gygi, G Galli
The Journal of chemical physics 120 (1), 300-311, 2004
617 2004 Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics MT Ong, O Verners, EW Draeger, ACT Van Duin, V Lordi, JE Pask
The Journal of Physical Chemistry B 119 (4), 1535-1545, 2015
221 2015 Breaking the 49-qubit barrier in the simulation of quantum circuits E Pednault, JA Gunnels, G Nannicini, L Haoresh, T Magerlein, ...
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States), 2018
166 2018 Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform F Gygi, EW Draeger, M Schulz, BR De Supinski, JA Gunnels, V Austel, ...
Proceedings of the 2006 ACM/IEEE conference on Supercomputing, 45-es, 2006
124 2006 Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations A Schleife, EW Draeger, Y Kanai, AA Correa
The Journal of chemical physics 137 (22), 2012
123 2012 Exascale applications: skin in the game F Alexander, A Almgren, J Bell, A Bhattacharjee, J Chen, P Colella, ...
Philosophical Transactions of the Royal Society A 378 (2166), 20190056, 2020
110 2020 Superfluidity in a doped helium droplet EW Draeger, DM Ceperley
Physical review letters 90 (6), 065301, 2003
105 2003 Electron elevator: excitations across the band gap via a dynamical gap state A Lim, WMC Foulkes, AP Horsfield, DR Mason, A Schleife, EW Draeger, ...
Physical review letters 116 (4), 043201, 2016
93 2016 Influence of Synthesis Conditions on the Structural and Optical Properties<? format?> of Passivated Silicon Nanoclusters EW Draeger, JC Grossman, AJ Williamson, G Galli
Physical review letters 90 (16), 167402, 2003
72 2003 Massively parallel models of the human circulatory system A Randles, EW Draeger, T Oppelstrup, L Krauss, JA Gunnels
Proceedings of the International Conference for High Performance Computing …, 2015
71 2015 Large-scale first-principles molecular dynamics simulations on the bluegene/l platform using the qbox code F Gygi, RK Yates, J Lorenz, EW Draeger, F Franchetti, CW Ueberhuber, ...
SC'05: Proceedings of the 2005 ACM/IEEE Conference on Supercomputing, 24-24, 2005
71 2005 Massively parallel first-principles simulation of electron dynamics in materials EW Draeger, X Andrade, JA Gunnels, A Bhatele, A Schleife, AA Correa
Journal of Parallel and Distributed Computing 106, 205-214, 2017
69 2017 Optical properties of passivated silicon nanoclusters: The role of synthesis EW Draeger, JC Grossman, AJ Williamson, G Galli
The Journal of chemical physics 120 (22), 10807-10814, 2004
56 2004 Quantum dynamics simulation of electrons in materials on high-performance computers A Schleife, EW Draeger, VM Anisimov, AA Correa, Y Kanai
Computing in Science & Engineering 16 (5), 54-60, 2014
55 2014 Massively parallel simulations of hemodynamics in the primary large arteries of the human vasculature A Randles, EW Draeger, PE Bailey
Journal of computational science 9, 70-75, 2015
53 2015 Warm dense matter created by isochoric laser heating Y Ping, AA Correa, T Ogitsu, E Draeger, E Schwegler, T Ao, K Widmann, ...
High Energy Density Physics 6 (2), 246-257, 2010
50 2010 Towards real-time simulation of cardiac electrophysiology in a human heart at high resolution DF Richards, JN Glosli, EW Draeger, AA Mirin, B Chan, J Fattebert, ...
Computer methods in biomechanics and biomedical engineering 16 (7), 802-805, 2013
49 2013 Debye-Waller factor in solid and EW Draeger, DM Ceperley
Physical Review B 61 (18), 12094, 2000
48 2000 Multi-GPU immersed boundary method hemodynamics simulations J Ames, DF Puleri, P Balogh, J Gounley, EW Draeger, A Randles
Journal of computational science 44, 101153, 2020
39 2020 Beyond homogeneous decomposition: scaling long-range forces on massively parallel systems DF Richards, JN Glosli, B Chan, MR Dorr, EW Draeger, JL Fattebert, ...
Proceedings of the Conference on High Performance Computing Networking …, 2009
39 2009