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Machine-learned correction to ensemble-averaged wave packet dynamics
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AI
DOI：10.1063/5.0166694.png)
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摘要
En 中文
For a detailed understanding of many processes in nature involving, for example, energy or electron transfer, the theory of open quantum systems is of key importance. For larger systems, an accurate description of the underlying quantum dynamics is still a formidable task, and, hence, approaches employing machine learning techniques have been developed to reduce the computational effort of accurate dissipative quantum dynamics. A downside of many previous machine learning methods is that they require expensive numerical training datasets for systems of the same size as the ones they will be employed on, making them unfeasible to use for larger systems where those calculations are still too expensive. In this work, we will introduce a new method that is implemented as a machine-learned correction term to the so-called Numerical Integration of Schrodinger Equation (NISE) approach. It is shown that this term can be trained on data from small systems where accurate quantum methods are still numerically feasible. Subsequently, the NISE scheme, together with the new machine-learned correction, can be used to determine the dissipative quantum dynamics for larger systems. Furthermore, we show that the newly proposed machine-learned correction outperforms a previously handcrafted one, which, however, improves the results already considerably.
Keyword:
EXCITATION-ENERGY TRANSFER
QUANTUM DYNAMICS
SIMULATION
SPECTRA
DENSITY
STATE
ALGORITHM
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
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