Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters

Michael Neff, Dominik Oschetzki, Yuriy Yudin (), Yevgen Dorozhko, Natalia Currle-Linde (), Michael Resch and Guntram Rauhut ()
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Michael Neff: University of Stuttgart, Institute of Theoretical Chemistry
Dominik Oschetzki: University of Stuttgart, Institute of Theoretical Chemistry
Yuriy Yudin: High Performance Computing Center Stuttgart (HLRS)
Yevgen Dorozhko: High Performance Computing Center Stuttgart (HLRS)
Natalia Currle-Linde: High Performance Computing Center Stuttgart (HLRS)
Michael Resch: High Performance Computing Center Stuttgart (HLRS)
Guntram Rauhut: University of Stuttgart, Institute of Theoretical Chemistry

A chapter in High Performance Computing in Science and Engineering ‘13, 2013, pp 219-230 from Springer

Abstract: Abstract Highly accurate multi-dimensional potential energy surfaces have been computed in a fully automated fashion using newly implemented grid computing capabilities, which allow for the use of an unlimited number of cores. This new feature, which has been interfaced to our potential energy surface generator, allows for the accurate investigation of molecular systems, which are significantly larger than reported in the recent literature. Multi-dimensional potential energy surfaces at the coupled-cluster level were generated for systems of up to 16 atoms, which were used to compute accurate anharmonic vibrational spectra, which can directly be compared with experimental data.

Keywords: Potential Energy Surface; Electronic Structure Calculation; Inversion Mode; Tunneling Splitting; Vibrational Wave Function (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1007/978-3-319-02165-2_16

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