Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Jorge L. Galvez Vallejo"'
Autor:
Jorge L. Galvez Vallejo, Garrett M. Tow, Edward J. Maginn, Buu Q. Pham, Dipayan Datta, Mark S. Gordon
Publikováno v:
The Journal of Physical Chemistry A. 127:1874-1882
Publikováno v:
Journal of Chemical Theory and Computation. 18:2144-2161
In recent years, parallelism via multithreading has become extremely important to the optimization of high-performance electronic structure theory codes. Such multithreading is generally achieved via OpenMP constructs, using a fork-join threading mod
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-25 (2024)
Abstract Molecular fragmentation is an effective suite of approaches to reduce the formal computational complexity of quantum chemistry calculations while enhancing their algorithmic parallelisability. However, the practical applicability of fragment
Externí odkaz:
https://doaj.org/article/ba7e10be4c3d4acf95829d6d8abb0111
Autor:
Mark S. Gordon, Giuseppe M. J. Barca, Alistair P. Rendell, Melisa Alkan, Jorge L. Galvez-Vallejo, David Poole
Publikováno v:
Journal of Chemical Theory and Computation. 17:7486-7503
A novel implementation of the self-consistent field (SCF) procedure specifically designed for high-performance execution on multiple graphics processing units (GPUs) is presented. The algorithm offloads to GPUs the three major computational stages of
Autor:
Giuseppe M. J. Barca, Calum Snowdon, Jorge L. Galvez Vallejo, Fazeleh Kazemian, Alistair P. Rendell, Mark S. Gordon
Publikováno v:
SC22: International Conference for High Performance Computing, Networking, Storage and Analysis.
Autor:
Giuseppe M. J. Barca, Mark S. Gordon, Alistair P. Rendell, David Poole, Jorge L. Galvez-Vallejo
Publikováno v:
Journal of Chemical Theory and Computation. 16:7232-7238
We present a high-performance, GPU (graphics processing unit)-accelerated algorithm for building the Fock matrix. The algorithm is designed for efficient calculations on large molecular systems and uses a novel dynamic load balancing scheme that maxi
Publikováno v:
Journal of Chemical Theory and Computation. 16:5006-5013
In the field of electronic structure theory, many optimizations, ranging from accelerator offloading to exploitation of modern programming constructs, have been used to improve the performance of quantum chemistry software. However, one area that has
Autor:
Melisa Alkan, Mark S. Gordon, Alistair P. Rendell, Jorge L. Galvez Vallejo, David Poole, Ryan Stocks, Giuseppe M. J. Barca
Publikováno v:
SC
Second-order Moller-Plesset perturbation theory using the Resolution-of-the-Identity approximation (RI-MP2) is a state-of-the-art approach to accurately estimate many-body electronic correlation effects. This is critical for predicting the physicoche
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(34)
The quasi-atomic orbital (QUAO) bonding analysis introduced by Ruedenberg and co-workers is used to develop an understanding of the hydrogen bonds in small water clusters, from the dimer through the hexamer (bag, boat, book, cyclic, prism and cage co
Autor:
Melisa Alkan, David Poole, Giuseppe M. J. Barca, Mark S. Gordon, Alistair P. Rendell, Jorge L. Galvez Vallejo, Colleen Bertoni
Publikováno v:
SC
Usage of Graphics Processing Units (GPU) has become strategic for simulating the chemistry of large molecular systems, with the majority of top supercomputers utilizing GPUs as their main source of computational horsepower. In this paper, a new fragm