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Accelerating Density Functional Calculations with Graphics Processing Unit
Abstract
An algorithm is presented for graphics processing units (GPUs), which execute single-precision arithmetic much faster than commodity microprocessors (CPUs), to calculate the exchange-correlation term in ab initio density functional calculations. The algorithm was implemented and applied to two molecules, taxol and valinomycin. The errors in the total energies were about 10(-5) a.u., which is accurate enough for practical usage. If the exchange-correlation term is split into a simple analytic model potential and the correction to it, and only the latter is calculated with the GPU, the energy error is decreased by an order of magnitude. The resulting time to compute the exchange-correlation term is smaller than it is on the latest CPU by a factor of 10, indicating that a GPU running the proposed algorithm accelerates the density functional calculation considerably.
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Cites
Molecular Electronic‐Structure Theory
Helgaker, T., Jørgensen, P., & Olsen, J. (2000) · doi:10.1002/9781119019572 · Cited by 2,594
Cited by
Ufimtsev, I. S., & Martinez, T. J. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct9003004 · Cited by 916
Deep learning for computational chemistry
Goh, G. B., Hodas, N. O., & Vishnu, A. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24764 · Cited by 809
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
Ufimtsev, I. S., & Martinez, T. J. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800526s · Cited by 451
Metadata
- Authors
- Yasuda, K.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-07-04
- Volume
- 4
- Issue
- 8
- Pages
- 1230-1236
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2069215288
- Cited by
- 158
- References
- 1
- FWCI
- 8.70
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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