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Amber Jain
Public Documents
1
Hierarchical Equations of Motion in the Libra Software Package
Story Temen
and 2 more
April 20, 2020
We report implementation of a hierarchical equations of motion (HEOM) module within the open-source Libra software. It includes the standard and scaled HEOM algorithms for computing the dynamics of open quantum systems interacting with a harmonic bath. The module allows computing evolution of the reduced density matrix as well as spectral lineshapes. The truncation, filtering, and “update list” schemes as well as OpenMP parallelization allow for further computational saving. The package is written in a mix of C++ and Python languages, delivering the best compromise between user friendliness and efficiency. The Python layer of the package takes advantage of standard Python libraries, such as h5py which allows efficient storage and retrieval of the generated results. The package can be seamlessly used within Jupyter notebooks; its careful design shall provide the maximal convenience and intuitiveness to its users.