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Hierarchical Equations of Motion in the Libra Software Package
  • Story Temen,
  • Amber Jain,
  • Alexey Akimov
Story Temen
University at Buffalo - The State University of New York
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Amber Jain
Indian Institute of Technology Bombay
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Alexey Akimov
University at Buffalo - The State University of New York
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Abstract

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.

Peer review status:ACCEPTED

18 Apr 2020Submitted to International Journal of Quantum Chemistry
20 Apr 2020Submission Checks Completed
20 Apr 2020Assigned to Editor
23 Apr 2020Reviewer(s) Assigned
11 May 2020Review(s) Completed, Editorial Evaluation Pending
13 May 2020Editorial Decision: Revise Minor
19 May 20201st Revision Received
20 May 2020Submission Checks Completed
20 May 2020Assigned to Editor
29 May 2020Reviewer(s) Assigned
06 Jun 2020Review(s) Completed, Editorial Evaluation Pending
08 Jun 2020Editorial Decision: Accept