# 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.

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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.

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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:10.1063/1.4802059Welsch, 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), p 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, pp. 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.
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### 139 References

Data provided by Europe PubMed Central.

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

HEAT: High accuracy extrapolated ab initio thermochemistry.

Tajti A, Szalay PG, Csaszar AG, Kallay M, Gauss J, Valeev EF, Flowers BA, Vazquez J, Stanton JF.,

PMID: 15634125

Tajti A, Szalay PG, Csaszar AG, Kallay M, Gauss J, Valeev EF, Flowers BA, Vazquez J, Stanton JF.,

*J Chem Phys*121(23), 2004PMID: 15634125

AUTHOR UNKNOWN, 0

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