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What is teacups?

Teacups stands for Time resolved EPR: Algebraic Calculations for Unequally Populated Spin Systems. It is a Python3 package for the simulation of timeresolved, transient EPR spectra of spinporalized spin species.

What are its features?

  • Until now four spin systems can be calculated

    • Doublets 'doub'
    • Triplets 'trip'
    • Spin correlated radical pairs 'rp'
    • Triplet-Doublet-Pairs 'tdp'

  • Calculations can be done in

    • Hilbert space ↔️ fast calculations, coherent dynamics
    • Lioville space ↔️ slower calculations, include incoherent dynamics

  • Relaxation behaviour can be simulated

    • phenomenological using relaxation times T_1 and T_2
    • explicit by defining transitions between the systems eigenstates

  • The following results can be gained:

    • 3D-EPR-spectrum (intensity dependent on time and magnetic field)
    • Population evolution (evolution of the populations of the eigenstates)
    • Eigenvalues of the spin system

Requirements

You will need the following installed on your system to run a TEACUPS-simulation:

  • Python3
  • numpy
  • scipy
  • matplotlib
  • tqdm

So far, the programme package has been run under an Ubuntu Linux distribution.

Download teacups

You can download teacups via git:

  git clone https://github.com/TheresiaQuintes/teacups.git

Documentation

The full documentation including advice on installation and usage of the package can be found by opening teacups/docs/build/html/index.html in your browser.