Zobrazeno 1 - 10
of 832
pro vyhledávání: '"Mark S. Gordon"'
Publikováno v:
Journal of Chemical Theory and Computation. 19:2213-2221
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
Autor:
Konstantin Komarov, Vladimir Mironov, Seunghoon Lee, Buu Q. Pham, Mark S. Gordon, Cheol Ho Choi
Publikováno v:
The Journal of Chemical Physics. 158
Multiple ERI (Electron Repulsion Integral) tensor contractions (METC) with several matrices are ubiquitous in quantum chemistry. In response theories, the contraction operation, rather than ERI computations, can be the major bottleneck, as its comput
Publikováno v:
ACS Omega. 7:25898-25904
Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the PDF-based co
Autor:
Buu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon
Publikováno v:
The Journal of Chemical Physics. 158
Using an OpenMP Application Programming Interface, the resolution-of-the-identity second-order Møller–Plesset perturbation (RI-MP2) method has been off-loaded onto graphical processing units (GPUs), both as a standalone method in the GAMESS electr
Publikováno v:
Density Functionals for Many-Particle Systems ISBN: 9789811272141
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e9b0a21ee17753cfcbb97218b68bc974
https://doi.org/10.1142/9789811272158_0011
https://doi.org/10.1142/9789811272158_0011
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:
Physical Chemistry Chemical Physics. 24:10475-10487
The molecular interaction energies are investigated through the effective fragment potential (EFP) method on the aldol reaction-related molecules in mesoporous silica nanoparticles by the analysis of potential energy surfaces.
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.