spin-statistics

Calculations of spin-statistical factors for triplet-triplet annihilation upconversion.

about

The spin-statistical factor η for triplet-triplet annihilation upconversion gives the probability that an annihilation event between two triplet excitons will result in a singlet exciton. The value η depends in a non-trivial way on a lot of different parameters. For the full story, please refer to our paper recently published open access in JACS Au. This repository contains code that allows you to perform calculations of η.

If you use any of the code contained in this repository, please cite our paper Spin statistics for triplet-triplet annihilation upconversion: exchange coupling, intermolecular orientation and reverse intersystem crossing by Bossanyi et al., recently published open access in JACS Au.

spinstats package

installation

The code is structured as a python package, which you can install locally on your machine by navigating to the folder where you downloaded the repository and running

python setup.py install

You can then use the spin Hamiltonian and rate model classes in your own code:

from spinstats import SpinHamiltonian
from spinstats.models import Model2 as Model

examples

The examples folder contains several scripts that illustrate how to use spinstats as a python package.

documentation

Documentation is provided in the docs folder. To view the docs, open doc/build/html/index.html in your browser. Alternatively, you can build the documentation from source by running

cd doc
make html

which requires you to have sphinx installed.

jupyter notebook

The code can also be accessed through the jupyter notebook contained in the notebooks folder. You can interact with the code directly by launching the notebook in binder using the badge at the top of this page.

graphical user interface

If writing and editing code is not for you, there is also a graphical user interface (GUI) that you can use to explore the effects of various parameters on the value of η. To use the GUI you will need a python installation on your machine, as well as a few packages. The best way to achieve this is by installing Miniconda, then using a virtual environment. In a command prompt or terminal that recognises conda and python as commands (e.g. the anaconda prompt), you would navigate to the GUI folder

cd GUI

and install the virtual environment:

conda env create -f environment.yml

next, activate the environment:

conda activate spin-stats-gui

and launch the application:

python run.py