Disciplines
Biology (25%); Physics, Astronomy (75%)
Keywords
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Quantumdynamics,
Open quantum system,
Time-resolved spectroscopy
Quantum mechanics and statistical physics describe basic processes in the domain of biophysics and light harvesting: in photosynthesis electronic states are excited by photon absorption and subsequently transfer part of the energy to molecular vibrations. This destroys the initially coherent state and enables charge transfer and charge separation. Similar processes are relevant for quantum information processing. There, the molecules are replaced by superconducting circuits, whose entanglement is counteracted by the environment. The computation of the exact dynamics in open quantum systems is a tedious task for classical computers and fully supported by only few software packages. Common approximations (no entanglement between quantum system and environment, neglect of temporal correlations, ...) do not allow one to capture the details of the dynamics and fail to accurately describe and predict the behaviour. The open quantum dynamics toolbox builds upon a collection of scalable and highly performant software publicly available at http://openquantumlab.de . This software was developed in our previous projects for the simulation of the coherent dynamics, computations of time and frequency resolved spectra, and time- dependent quantum operations. Our current focus is to provide an improved user experience to increase the user base across different scientific domains. We will ease the installation of the tools to lower the barrier for user contributions and to support a sustainable development and future extension. We update the provided documentation with tutorials and blog entries. The source code is partly generated from computer algebra systems and allows users to simply enhance the program and test new algorithms, also from new scientific domains. A python user interface simplifies the input of parameters and shows an interactive visualization of the computed results. We envision that the tool provided by the open quantum dynamics toolbox serve as a reference library for reproducible and verifiable results of open quantum systems.
- Universität Linz - 100%
- Alan Aspuru-Guzik, University of Toronto - Canada
- Tomas Mancal, Charles University Prague - Czechia
- Alexander Reinefeld, Humboldt-Universität zu Berlin - Germany
- Rafael Alejandro Molina Fernandez, CSIC Universidad Autonoma de Madrid - Spain
- Eric J. Heller, Harvard University - USA
- Gerhard Klimeck, Purdue University - USA
- Frank Mueller, University of North Carolina - USA
Research Output
- 2 Publications
- 3 Software
- 1 Scientific Awards
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2025
Title Open quantum system simulation of time and frequency resolved spectroscopy; In: Quantum Dynamics and Spectroscopy of Functional Molecular Materials and Biological Photosystems Type Book Chapter Author Tobias Kramer Publisher EDP Sciences Link Publication -
2023
Title 2D electronic spectroscopy before and after rotational averaging: simulating the Fenna-Matthews-Olson complex via the hierarchical equations of motion and analysing the resulting 2DES spectra Type Other Author Lumetzberger H. Link Publication
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2025
Link
Title QuTiP Link Link -
2023
Link
Title tobiaskramer/mm-heom: Mathematica HEOM Release 1 DOI 10.5281/zenodo.8309639 Link Link -
2023
Link
Title tobiaskramer/dm-heom: DM-HEOM DOI 10.5281/zenodo.8372600 Link Link
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2023
Title Exciton dynamics probed with time-dependent spectroscopy Type Personally asked as a key note speaker to a conference Level of Recognition Continental/International