Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx-Reference-Cited by-同舟云学术

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

Published:2021-12 Issue: Volume:108 Page:102829
ISSN:0167-8191
Container-title:Parallel Computing
language:en
Short-container-title:Parallel Computing

Author:

Williams-Young David B.^ORCID,Bagusetty Abhishek^ORCID,de Jong Wibe A.^ORCID,Doerfler Douglas,van Dam Hubertus J.J.^ORCID,Vázquez-Mayagoitia Álvaro^ORCID,Windus Theresa L.,Yang Chao

Funder

Office of Science

National Nuclear Security Administration

U.S. Department of Energy

Argonne National Laboratory

Intel Corporation

Publisher

Elsevier BV

Subject

Artificial Intelligence,Computer Graphics and Computer-Aided Design,Computer Networks and Communications,Hardware and Architecture,Theoretical Computer Science,Software

Reference70 articles.

1. Highlights of the 55th TOP500 list, slides 30,31,2020

2. V.V. Kindratenko, J.J. Enos, G. Shi, M.T. Showerman, G.W. Arnold, J.E. Stone, J.C. Phillips, W.-m. Hwu, GPU clusters for high-performance computing, in: 2009 IEEE International Conference on Cluster Computing and Workshops, IEEE, 2009, pp. 1–8.

3. L. Parnell, D. Demetriou, V. Kamath, E. Zhang, Trends in high performance computing: Exascale systems and facilities beyond the first wave, in: 2019 18th IEEE Intersociety Conference on Thermal and Thermomechanical Phenomena in Electronic Systems (ITherm), 2019, pp. 167–176.

4. Novel computer architectures and quantum chemistry;Gordon;J. Phys. Chem. A,2020

5. Editorial: Modern architectures and their impact on electronic structure theory;Gordon;Chem. Rev.,2020

Cited by 9 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units;Journal of Chemical Theory and Computation;2024-09-03

2. A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation;The Journal of Chemical Physics;2024-08-02

3. CMaize: Simplifying inter-package modularity from the build up;The Journal of Chemical Physics;2024-03-06

4. A Perspective on Sustainable Computational Chemistry Software Development and Integration;Journal of Chemical Theory and Computation;2023-09-28

5. Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory;The Journal of Chemical Physics;2023-06-16