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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25531
|2 doi
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|a pubmed25n0966.xml
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|a (DE-627)NLM290028272
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|a (NLM)30368836
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Morrison, Adrian F
|e verfasserin
|4 aut
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|a Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a The most widely used quantum-chemical models for excited states are single-excitation theories, a category that includes configuration interaction with single substitutions, time-dependent density functional theory, and also a recently developed ab initio exciton model. When a large number of excited states are desired, these calculations incur a significant bottleneck in the "digestion" step in which two-electron integrals are contracted with density or density-like matrices. We present an implementation that moves this step onto graphical processing units (GPUs), and introduce a double-buffer scheme that minimizes latency by computing integrals on the central processing units (CPUs) concurrently with their digestion on the GPUs. An automatic code generation scheme simplifies the implementation of high-performance GPU kernels. For the exciton model, which requires separate excited-state calculations on each electronically coupled chromophore, the heterogeneous implementation described here results in speedups of 2-6× versus a CPU-only implementation. For traditional time-dependent density functional theory calculations, we obtain speedups of up to 5× when a large number of excited states is computed. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a TDDFT
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| 650 |
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4 |
|a excited states
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| 650 |
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4 |
|a graphics processing units
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| 650 |
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4 |
|a quantum chemistry
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| 700 |
1 |
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|a Epifanovsky, Evgeny
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Herbert, John M
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 26 vom: 05. Okt., Seite 2173-2182
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:39
|g year:2018
|g number:26
|g day:05
|g month:10
|g pages:2173-2182
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.25531
|3 Volltext
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|d 39
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|e 26
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