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Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

✍ Scribed by Ufimtsev, Ivan S.; Martínez, Todd J.

Book ID: 111909048
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 348 KB
Volume: 4
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct700268q

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Two-electron integral evaluation on the

Two-electron integral evaluation on the graphics processor unit

✍ Koji Yasuda 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 322 KB

## Abstract We propose the algorithm to evaluate the Coulomb potential in the __ab initio__ density functional calculation on the graphics processor unit (GPU). The numerical accuracy required for the algorithm is investigated in detail. It is shown that GPU, which supports only the single‐precisio