The DOI matches its Crossref record; 17 of the 17 references it cites were found in a registry or an index.
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
Abstract
We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28× to 650× are achieved as compared to a mature third-party quantum chemistry program (GAMESS) running on a traditional CPU. The computational organization used to construct the Coulomb and exchange operators is discussed. We also present results using three GPUs in parallel, combining coarse and fine-grained parallelism.
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Cites
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General purpose molecular dynamics simulations fully implemented on graphics processing units
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Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
Ufimtsev, I. S., & Martínez, T. J. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700268q · Cited by 606
Self-citationLinear Scaling Density Functional Calculations with Gaussian Orbitals
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Self-citation
Cited by
Ufimtsev, I. S., & Martinez, T. J. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct9003004 · Cited by 916
Self-citationJanet, J. P., Chan, L., & Kulik, H. J. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b00170 · Cited by 200
Janet, J. P., Liu, F., Nandy, A., Duan, C., Yang, T., Lin, S., & Kulik, H. J. (2019) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.9b00109 · Cited by 114
Towards the simulation of large scale protein–ligand interactions on NISQ-era quantum computers
Malone, F. D., Parrish, R. M., Welden, A. R., Fox, T., Degroote, M., Kyoseva, E., Moll, N., Santagati, R., & Streif, M. (2022) · Chemical Science · doi:10.1039/d1sc05691c · Cited by 48
Metadata
- Authors
- Ufimtsev, I. S., & Martinez, T. J.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-03-06
- Volume
- 5
- Issue
- 4
- Pages
- 1004-1015
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2029130189
- Cited by
- 451
- References
- 17
- FWCI
- 32.37
- Type
- journal article
- Language
- en
- Open access
- closed
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