Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Sara I. L. Kokkila‐Schumacher"'
Autor:
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang, Todd J. Martínez
Publikováno v:
WIREs Computational Molecular Science. 11
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b818c4e2e3a2c89c6aecfa463d27e24a
https://doi.org/10.1002/wcms.1523
https://doi.org/10.1002/wcms.1523
Autor:
Shiv Sundram, Timothy S. Carpenter, Xiaohua Zhang, James N. Glosli, Frederick H. Streitz, Helgi I. Ingólfsson, Sara I. L. Kokkila-Schumacher, Felice C. Lightstone, Tomas Oppelstrup
Publikováno v:
The Journal of chemical physics. 153(4)
We have implemented the Martini force field within Lawrence Livermore National Laboratory’s molecular dynamics program, ddcMD. The program is extended to a heterogeneous programming model so that it can exploit graphics processing unit (GPU) accele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12c597b9d29de918d1b393f8f1b92514
https://pubmed.ncbi.nlm.nih.gov/32752727
https://pubmed.ncbi.nlm.nih.gov/32752727
Autor:
Chenchen Song, Stefan Seritan, Todd J. Martínez, Xin Li, Ivan S. Ufimtsev, Christoph Bannwarth, Christine M. Isborn, Sara I. L. Kokkila-Schumacher, Fang Liu, Nathan Luehr, Bryan S. Fales, Edward G. Hohenstein, Lee-Ping Wang, James W. Snyder, Alexey V. Titov
Publikováno v:
WIREs Computational Molecular Science. 11
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f29023da909867d0e5ead3154127eeb
https://doi.org/10.1002/wcms.1494
https://doi.org/10.1002/wcms.1494
Autor:
Todd J. Martínez, Stefan Seritan, B. Scott Fales, Chenchen Song, James W. Snyder, Ivan S. Ufimtsev, Christoph Bannwarth, Sara I. L. Kokkila-Schumacher, Alexey V. Titov, Nathan Luehr, Edward G. Hohenstein
Publikováno v:
J Chem Phys
Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum che
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e24190545805638263a1dd8a5e1cd53a
https://pubmed.ncbi.nlm.nih.gov/32534542
https://pubmed.ncbi.nlm.nih.gov/32534542
Publikováno v:
Journal of Chemical Theory and Computation. 13:3493-3504
The Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited exci
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e36e621f4c3b7fc650155c53ebfc91ce
https://doi.org/10.1021/acs.jctc.7b00171
https://doi.org/10.1021/acs.jctc.7b00171
Autor:
Michael P. Surh, Thomas R. W. Scogland, Sandrasegaram Gnanakaran, Tomas Oppelstrup, Xiaohua Zhang, Claudia Misale, Changhoan Kim, Bruce D'Amora, Sara I. L. Kokkila-Schumacher, Yue Yang, James N. Glosli, Chris Neale, Carlos Costa, Peer-Timo Bremer, Timothy S. Carpenter, Gautham Dharuman, Felice C. Lightstone, Lars Schneidenbach, Dwight V. Nissley, Helgi I. Ingólfsson, Shiv Sundram, Francesco Di Natale, Frederick H. Streitz, Harsh Bhatia, Liam Stanton
Publikováno v:
SC
Computational models can define the functional dynamics of complex systems in exceptional detail. However, many modeling studies face seemingly incommensurate requirements: to gain meaningful insights into some phenomena requires models with high res
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d2eae0188d44c3b0b819896546809c3
https://doi.org/10.1145/3295500.3356197
https://doi.org/10.1145/3295500.3356197
Autor:
Martin Schulz, Ulrike Meier Yang, David F. Richards, Tong Chen, Shiv Sundram, Todd Gamblin, Shelby Lockhart, Phil Regier, David Beckingsale, Ed Zywicz, Ruipeng Li, Giacomo Domeniconi, James C. Sexton, Bob Walkup, Jarom Nelson, Carlos Costa, Hui-Fang Wen, Ramesh Pankajakshan, John A. Gunnels, Xiaohua Zhang, Brian Van Essen, Kathryn M. O'Brien, I-Feng W. Kuo, Johann Dahm, Guillaume Thomas-Collignon, Bert Still, Naoya Maruyama, Jamie A. Bramwell, David Boehme, Kathleen Shoga, Carol S. Woodward, Howard A. Scott, M. P. Katz, Ian Karlin, T Epperly, Tzanio V. Kolev, Eun Kyung Lee, Steven H. Langer, Christopher Ward, David J. Gardner, Sara I. L. Kokkila-Schumacher, Christopher Young, Kevin O'Brien, Barry Chen, Björn Sjögreen, Jose R. Brunheroto, Claudia Misale, Roger Pearce, Guojing Cong, Matthew Legendre, Lu Wang, Jaime H. Moreno, Kathleen McCandless, Cyril Zeller, Rao Nimmakayala, Bronis R. de Supinski, Xinyu Que, Sorin Bastea, Robert D. Falgout, Peng Wang, Charway R. Cooper, Aaron Fisher, Jim Brase, R. Neely, David Appelhans, Alexey Voronin, James N. Glosli, Slaven Peles, Pei-Hung Lin, Tony Degroot, Hai Le, Daniel A. White, Levi Barnes, Steve Rennich, Yoonho Park, Peter D. Barnes, Bob Anderson, Jonathan J. Wong, Robert C. Blake
Publikováno v:
SC
Productivity from day one on supercomputers that leverage new technologies requires significant preparation. An institution that procures a novel system architecture often lacks sufficient institutional knowledge and skills to prepare for it. Thus, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e88bb7115e2e0999663b946908ca92b
https://doi.org/10.1145/3295500.3356192
https://doi.org/10.1145/3295500.3356192
Publikováno v:
The Journal of Physical Chemistry A. 120:1275-1282
The azirinyl cation (C2H2N(+)) and its geometrical isomers could be present in the interstellar medium. The C2H2N(+) isomers are, however, difficult to identify in interstellar chemistry because of the lack of high-resolution spectroscopic data from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b86d8eca1a649f89ed49ed11be482d45
https://doi.org/10.1021/acs.jpca.5b12373
https://doi.org/10.1021/acs.jpca.5b12373
Autor:
E. A. Leon, Leopold Grinberg, Ramesh Pankajakshan, Adam Bertsch, Sara I. L. Kokkila-Schumacher, Ian Karlin, Johann Dahm, David F. Richards, A. Black, Olga Pearce, J. R. Neely
Publikováno v:
IBM Journal of Research and Development. 64:2:1-2:14
The introduction of heterogeneous computing via GPUs from the Sierra architecture represented a significant shift in direction for computational science at Lawrence Livermore National Laboratory (LLNL), and therefore required significant preparation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::983e1da18d2e8c0bce6472b7ee4eb678
https://doi.org/10.1147/jrd.2019.2961069
https://doi.org/10.1147/jrd.2019.2961069
Autor:
Todd J. Martínez, Robert M. Parrish, Edward G. Hohenstein, Lee-Ping Wang, Sara I. L. Kokkila Schumacher
Publikováno v:
Journal of Chemical Theory and Computation. 11:3042-3052
We have recently introduced the tensor hypercontraction (THC) method for electronic structure, including MP2. Here, we present an algorithm for THC-MP2 that lowers the memory requirements as well as the prefactor while maintaining the formal quartic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de266e983ae7e37a4b5ac300b2b66c4b
https://doi.org/10.1021/acs.jctc.5b00272
https://doi.org/10.1021/acs.jctc.5b00272