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Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with distributed memory HEOM
Tobias Kramer1,2, Matthias Noack1, Alexander Reinefeld1
1Zuse Institute Berlin (ZIB), Takustr. 7, 14195, Berlin, Germany.
Journal of Computational Chemistry
|June 12, 2018
Summary
A new distributed memory HEOM (DM-HEOM) method enables accurate simulations of light-harvesting molecular complexes. This scalable approach overcomes computational limits for studying open quantum system dynamics.
Area of Science:
- Quantum chemistry
- Computational physics
- Spectroscopy
Background:
- Time- and frequency-resolved optical signals reveal properties of light-harvesting molecular complexes.
- The hierarchical equations of motion (HEOM) theory models system-environment interactions and non-Markovian dynamics.
- Exact HEOM solutions face computational limitations for large systems.
Purpose of the Study:
- To develop a scalable variant of HEOM for simulating large open quantum systems.
- To enable accurate computation of experimentally accessible optical signals in light-harvesting complexes.
Main Methods:
- Development of a distributed memory variant of the hierarchical equations of motion (DM-HEOM).
- Application of DM-HEOM to compute time- and frequency-resolved optical properties.
- Simulation of light-harvesting molecular complexes with arbitrary system-environment couplings.
Main Results:
- DM-HEOM overcomes memory and compute resource limitations of traditional HEOM.
- The method accurately computes excitation energies, dipole strengths, orientations, and exciton energy flow.
- DM-HEOM is applicable to a wide range of temperatures and complex sizes.
Conclusions:
- DM-HEOM is a universal and scalable tool for open quantum system dynamics.
- This advancement facilitates detailed studies of light-harvesting molecular complexes.
- The method allows for accurate prediction of spectroscopic properties under various conditions.
Keywords:
light-harvesting complexesnon-Markovian environmentnumerical methodsopen quantum systemstime-dependent spectroscopyMore Related Videos
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