Introduction

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 T₁ and T₂

  • 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

• psutil

Note

So far, the programme package has been run under an Ubuntu Linux distribution and Windows 10.

Literature

To get an overview about teacups and its theoretical background you can consult this paper and the SI.

All Simulationarguments are summarized in the quick reference.