Westerman, Floris (2020) Improving Simulation of Two-Dimensional Infrared and Visible Spectra. Bachelor's Thesis, Physics.
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Abstract
This thesis explores the use of parallelisation to further improve the performance of the simulation of the NISE scheme. A hybrid approach using both MPI and OpenMP was used to obtain excellent scaling of the computation across many machines. This new code allowed for the computation of detailed two-dimensional spectra of C8S3, with which the effect of disorder and polarisation orientation on the system was investigated. The results show a good correspondence between theory and experiment, while also identifying an unexpected anti-diagonal peak shape that is not yet understood.
| Item Type: | Thesis (Bachelor's Thesis) |
|---|---|
| Supervisor name: | Jansen, T.L.C. and Hildner, R.M. |
| Degree programme: | Physics |
| Thesis type: | Bachelor's Thesis |
| Language: | English |
| Date Deposited: | 18 Aug 2020 18:26 |
| Last Modified: | 18 Aug 2020 18:26 |
| URI: | https://fse.studenttheses.ub.rug.nl/id/eprint/23099 |
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