Zobrazeno 1 - 10
of 218
pro vyhledávání: '"Wall, Michael E"'
Autor:
Fattebert, Jean-Luc, Negre, Christian F. A., Finkelstein, Joshua, Mohd-Yusof, Jamaludin, Osei-Kuffuor, Daniel, Wall, Michael E., Zhang, Yu, Bock, Nicolas, Mniszewski, Susan M.
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver (PROGRE
Externí odkaz:
http://arxiv.org/abs/2401.13772
Autor:
Cavender, Chapin E., Case, David A., Chen, Julian C. -H., Chong, Lillian T., Keedy, Daniel A., Lindorff-Larsen, Kresten, Mobley, David L., Ollila, O. H. Samuli, Oostenbrink, Chris, Robustelli, Paul, Voelz, Vincent A., Wall, Michael E., Wych, David C., Gilson, Michael K.
This review article provides an overview of structurally oriented, experimental datasets that can be used to benchmark protein force fields, focusing on data generated by nuclear magnetic resonance (NMR) spectroscopy and room temperature (RT) protein
Externí odkaz:
http://arxiv.org/abs/2303.11056
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including fractional
Externí odkaz:
http://arxiv.org/abs/2212.01997
Autor:
Wittwer, Felix, Sauter, Nicholas K., Mendez, Derek, Poon, Billy K., Brewster, Aaron S., Holton, James M., Wall, Michael E., Hart, William E., Bard, Deborah J., Blaschke, Johannes P.
The upcoming exascale computing systems Frontier and Aurora will draw much of their computing power from GPU accelerators. The hardware for these systems will be provided by AMD and Intel, respectively, each supporting their own GPU programming model
Externí odkaz:
http://arxiv.org/abs/2205.07976
Autor:
Mniszewski, Susan M, Belak, James, Fattebert, Jean-Luc, Negre, Christian FA, Slattery, Stuart R, Adedoyin, Adetokunbo A, Bird, Robert F, Chang, Choongseok, Chen, Guangye, Ethier, Stephane, Fogerty, Shane, Habib, Salman, Junghans, Christoph, Lebrun-Grandie, Damien, Mohd-Yusof, Jamaludin, Moore, Stan G, Osei-Kuffuor, Daniel, Plimpton, Steven J, Pope, Adrian, Reeve, Samuel Temple, Ricketson, Lee, Scheinberg, Aaron, Sharma, Amil Y, Wall, Michael E
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applica
Externí odkaz:
http://arxiv.org/abs/2109.09056
Autor:
Adedoyin, Adetokunbo A., Negre, Christian F. A., Mohd-Yusof, Jamaludin, Bock, Nicolas, Osei-Kuffuor, Daniel, Fattebert, Jean-Luc, Wall, Michael E., Niklasson, Anders M. N., Mniszewski, Susan M.
As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in efficiently leveraging all available on-Node computing capabilities an
Externí odkaz:
http://arxiv.org/abs/2102.08505
Akademický článek
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Autor:
Niklasson, Anders M. N., Mniszewski, Susan M., Negre, Christian F. A., Cawkwell, Marc J., Swart, Pieter J., Mohd-Yusof, Jamal, Germann, Timothy C., Wall, Michael E., Bock, Nicolas, Rubensson, Emanuel H., Djidjev, Hristo
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including chall
Externí odkaz:
http://arxiv.org/abs/1603.00937
Autor:
Dasgupta, Medhanjali, Budday, Dominik, de Oliveira, Saulo H. P., Madzelan, Peter, Marchany-Rivera, Darya, Seravalli, Javier, Hayes, Brandon, Sierra, Raymond G., Boutet, Sébastien, Hunter, Mark S., Alonso-Mori, Roberto, Batyuk, Alexander, Wierman, Jennifer, Lyubimov, Artem, Brewster, Aaron S., Sauter, Nicholas K., Applegate, Gregory A., Tiwari, Virendra K., Berkowitz, David B., Thompson, Michael C., Cohen, Aina E., Fraser, James S., Wall, Michael E., van den Bedem, Henry, Wilson, Mark A.
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2019 Dec . 116(51), 25634-25640.
Externí odkaz:
https://www.jstor.org/stable/26863907