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Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM)

✍ Scribed by John C. Burant; Matthew C. Strain; Gustavo E. Scuseria; Michael J. Frisch

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 544 KB
Volume: 258
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00646-x

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✦ Synopsis

The first application of the Gaussian very fast multipole method (GvFMM) to the calculation of molecular energy second derivatives of Kohn-Sham (KS) density functional theory (DFT) is reported. The GvFMM is used both in the solution of the coupled-perturbed KS (CPKS) equations and in the calculation of electron-electron repulsion integral second derivatives. We present benchmark tests on C24Ht2 and C54Hts using 3-21G and 6-31G* basis sets that show modest improvements of speed for the formation of j<x) (the Coulomb matrix formed from derivatives of the basis functions) and the integral second derivatives.

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Analytic energy gradients for the Gaussi

Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)

✍ John C. Burant; Matthew C. Strain; Gustavo E. Scuseria; Michael J. Frisch 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 490 KB

The first use of the Gaussian very fast multipole method (GvFMM) for calculating the integral derivatives that arise in the Coulomb terms of density-functional theory (DFT) energy gradients is reported. Tests of the GvFMM gradient algorithm indicate that its accuracy, speed, and near-linear scaling