Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Nathan Luehr"'
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
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
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
Autor:
Thorsten Kurth, Sean Treichler, Joshua Romero, Mayur Mudigonda, Nathan Luehr, Everett Phillips, Ankur Mahesh, Michael Matheson, Jack Deslippe, Massimiliano Fatica, Prabhat Prabhat, Michael Houston
Publikováno v:
Kurth, T; Treichler, S; Romero, J; Mudigonda, M; Luehr, N; Phillips, E; et al.(2018). Exascale Deep Learning for Climate Analytics. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/3wc2j1nx
We extract pixel-level masks of extreme weather patterns using variants of Tiramisu and DeepLabv3+ neural networks. We describe improvements to the software frameworks, input pipeline, and the network training algorithms necessary to efficiently scal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58e8a772401b1cc9f3c799c24071f0c5
http://arxiv.org/abs/1810.01993
http://arxiv.org/abs/1810.01993
Publikováno v:
LDAV
Compositing is a significant factor in distributed visualization performance at scale on high-performance computing (HPC) systems. For applications such as Para VieworVisIt, the common approach is “sort-last” rendering. For this approach, data ar
Publikováno v:
Journal of Chemical Theory and Computation. 9:213-221
We describe an extension of our graphics processing unit (GPU) electronic structure program TeraChem to include atom-centered Gaussian basis sets with d angular momentum functions. This was made possible by a "meta-programming" strategy that leverage
Publikováno v:
The Journal of Physical Chemistry B. 116:12501-12509
Structural properties of over 55 small proteins have been determined using both density-based and wave-function-based electronic structure methods in order to assess the ability of ab initio "force fields" to retain the properties described by experi
Publikováno v:
Electronic Structure Calculations on Graphics Processing Units
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5f221a42219b2f4da10f6816a74aca6
https://doi.org/10.1002/9781118670712.ch4
https://doi.org/10.1002/9781118670712.ch4
Publikováno v:
Journal of chemical theory and computation. 11(10)
A virtual molecular modeling kit is developed based on GPU-enabled interactive ab initio molecular dynamics (MD). The code uses the TeraChem and VMD programs with a modified IMD interface. Optimization of the GPU accelerated TeraChem program specific
Publikováno v:
The Journal of Physical Chemistry Letters. 2:1789-1793
Charge transfer at the Bovine pancreatic trypsin inhibitor (BPTI) protein–water interface was analyzed by means of ab initio Born–Oppenheimer molecular dynamics simulation of the entire protein running on graphical processing units (GPUs). The ef