Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3

Welsch, Ralph; Manthe, Uwe

Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3

Welsch R, Manthe U (2013)
The Journal of Chemical Physics 138(16): 164118.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1063/1.4802059

Autor*in

Welsch, Ralph^UniBi; Manthe, Uwe^UniBi

Einrichtung

Fakultät für Chemie > Theoretische Chemie

Abstract / Bemerkung

A strategy for the fast evaluation of Shepard interpolated potential energy surfaces (PESs) utilizing graphics processing units (GPUs) is presented. Speed ups of several orders of magnitude are gained for the title reaction on the ZFWCZ PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)]. Thermal rate constants are calculated employing the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach. Results for the ZFWCZ PES are compared to rate constants obtained for other ab initio PESs and problems are discussed. A revised PES is presented. Thermal rate constants obtained for the revised PES indicate that an accurate description of the anharmonicity around the transition state is crucial. (C) 2013 AIP Publishing LLC.

Erscheinungsjahr

2013

Zeitschriftentitel

The Journal of Chemical Physics

Band

138

Ausgabe

Art.-Nr.

164118

ISSN

0021-9606

Page URI

https://pub.uni-bielefeld.de/record/2607293

Zitieren

Welsch R, Manthe U. Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics. 2013;138(16): 164118.

Welsch, R., & Manthe, U. (2013). Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics, 138(16), 164118. doi:10.1063/1.4802059

Welsch, Ralph, and Manthe, Uwe. 2013. “Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3”. The Journal of Chemical Physics 138 (16): 164118.

Welsch, R., and Manthe, U. (2013). Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics 138:164118.

Welsch, R., & Manthe, U., 2013. Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics, 138(16): 164118.

R. Welsch and U. Manthe, “Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3”, The Journal of Chemical Physics, vol. 138, 2013, : 164118.

Welsch, R., Manthe, U.: Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics. 138, : 164118 (2013).

Welsch, Ralph, and Manthe, Uwe. “Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3”. The Journal of Chemical Physics 138.16 (2013): 164118.

Daten bereitgestellt von European Bioinformatics Institute (EBI)

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