Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Alexey V. Titov"'
Publikováno v:
Vestnik Gosudarstvennogo universiteta morskogo i rechnogo flota imeni admirala S. O. Makarova. 11:621-630
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
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
Autor:
Robert T. McGibbon, Alexey V. Titov, Todd J. Martínez, Lee-Ping Wang, Vijay S. Pande, Fang Liu
Publikováno v:
Nature chemistry
Nature chemistry, vol 6, iss 12
Nature chemistry, vol 6, iss 12
Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused o
Publikováno v:
2011 Symposium on Application Accelerators in High-Performance Computing.
We investigate techniques for optimizing a multi-core CPU code back ported from a highly optimized GPU kernel. We show that common sub-expression elimination and loop unrolling optimization techniques improve code performance on the GPU, but not on t
Autor:
Alexey V. Titov, Fang Liu, Lee-Ping Wang, Todd J. Martínez, Vijay S. Pande, Robert T. McGibbon
Publikováno v:
Nature Chemistry. 7:87-87
Nature Chemistry 6, 1044–1048 (2014); published online 2 November 2014; corrected after print 20 November 2014. In the version of this Article originally published, the list of author affiliations was incomplete, and should have appeared as shown b
Publikováno v:
Journal of Physical Chemistry B; Jan2010, Vol. 114 Issue 2, p1174-1179, 6p
Autor:
Alexey V. Titov, Petr Král
Publikováno v:
Nano Letters; Oct2008, Vol. 8 Issue 11, p3605-3612, 8p