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https://github.com/axsk/tsqra.jl

tensorized sqra

https://github.com/axsk/tsqra.jl

Science Score: 23.0%

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    CITATION.cff file
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    Links to: arxiv.org
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    Low similarity (6.0%) to scientific vocabulary

Keywords

paper sqra tensor zib
Last synced: 5 months ago · JSON representation

Repository

tensorized sqra

Basic Info
  • Host: GitHub
  • Owner: axsk
  • Language: Jupyter Notebook
  • Default Branch: main
  • Homepage:
  • Size: 341 KB
Statistics
  • Stars: 1
  • Watchers: 2
  • Forks: 0
  • Open Issues: 1
  • Releases: 0
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paper sqra tensor zib
Created over 2 years ago · Last pushed about 2 years ago
Metadata Files
Readme

README.md

TSQRA

Tensorized SqRA as described in [1]. Contains the application to an artifical 9-dimensional pentane (heavy atoms only after removing symmetries) on a regular grid of 10^9 cells. The original force-fields and code by L. Donati were used as a reference and are contained in the python directory.

Core functionality

  • eigen.jl:: Krylov eigensolver computing the TSQRA spectrum.
  • apply_a.jl: Different implementations for the application of the adjacency operator A
  • tensorops.jl: Application of Q, AE, .. and modal_sum!() for construction of the whole tensor from lower-order tensors
  • pentane.jl: Forcefields and computation of the two pentane subsystems, the whole system etc.
  • experiments.jl: Compute the sensivity analysis of the eigenvalues wrt. to interaction strength.

See also

The supplementary material to [1], found at https://github.com/zib-cmd/article-tsqra contains a KISS implementation, as well as the python notebooks to create the article's data.

References

[1] A. Sikorski, A. Niknejad, M. Weber, L. Donati. Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential Energies. https://arxiv.org/abs/2311.09779. 2023

Owner

  • Name: Alexander
  • Login: axsk
  • Kind: user
  • Location: Berlin
  • Company: Zuse Institute Berlin

Mathematician

GitHub Events

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Last synced: 7 months ago

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  • Total Commits: 34
  • Total Committers: 1
  • Avg Commits per committer: 34.0
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Sikorski s****i@z****e 34
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zib.de: 1

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Last synced: 7 months ago

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  • axsk (1)
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