Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with Distributed Memory HEOM (DM-HEOM)
| العنوان: | Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with Distributed Memory HEOM (DM-HEOM) |
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| المؤلفون: | Alexander Reinefeld, Matthias Noack, Tobias Kramer, Mirta Rodriguez, Yaroslav Zelinskyy |
| المصدر: | Journal of Computational Chemistry |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | Physics, Chemical Physics (physics.chem-ph), 010304 chemical physics, Degrees of freedom (physics and chemistry), Equations of motion, FOS: Physical sciences, General Chemistry, Dissipation, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computational Mathematics, Dipole, Open quantum system, Exact solutions in general relativity, Physics - Chemical Physics, 0103 physical sciences, Node (circuits), Distributed memory, Statistical physics |
| الوصف: | Time- and frequency resolved optical signals provide insights into the properties of light harvesting molecular complexes, including excitation energies, dipole strengths and orientations, as well as in the exciton energy flow through the complex. The hierarchical equations of motion (HEOM) provide a unifying theory, which allows one to study the combined effects of system-environment dissipation and non-Markovian memory without making restrictive assumptions about weak or strong couplings or separability of vibrational and electronic degrees of freedom. With increasing system size the exact solution of the open quantum system dynamics requires memory and compute resources beyond a single compute node. To overcome this barrier, we developed a scalable variant of HEOM. Our distributed memory HEOM, DM-HEOM, is a universal tool for open quantum system dynamics. It is used to accurately compute all experimentally accessible time- and frequency resolved processes in light harvesting molecular complexes with arbitrary system-environment couplings for a wide range of temperatures and complex sizes. 28 pages, 13 figures |
| اللغة: | English |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70a7c011d20637404c2f64b832d0376b http://arxiv.org/abs/1803.03498 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....70a7c011d20637404c2f64b832d0376b |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |