SpinVibe

SpinVibe is a Python package for simulating spin-phonon coupling and calculating $T_1$ of molecular qubits in a crystal lattice from first-principles calculations. This is achieved by connecting periodic lattice dynamics and molecular electronic structure calculations. In addition, SpinVibe enables the parametric analysis of $T_1$ under different factors, including temperature, crystal/molecule orientation and applied magnetic fields. The code is written in Python3 and is MPI-parallelized over phonon modes and $q$-points using mpi4py.

Please take a look at the Documentation

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Inputs

• Solid-state phonons and eigenvectors
• Molecular Spin-Hamiltonian parameters (e.g. g-factor, zero-field splitting tensor)
• Parameters: Temperature, Polarization, external magnetic field, etc.

Output

• Time evolution of the spin density and magnetization
• Spin-phonon relaxation time (T1)

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Requirements

The code was written using the following Python Libraries:

• python 3.9.21
• numpy 1.26.4
• scipy 1.13.1
• h5py 3.12.1
• mpi4py 4.0.2 (optional for MPI parallelization)

SpinVibe Installation Guide

Step 1: Download Source Code

Download SpinVibe source code using the command:

git clone https://github.com/victorchanglee/SpinVibe.git

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Step 2: Navigate to Root Directory

cd SpinVibe

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Step 3: Installation

Install the code with the command:

pip install -e .

Optionally, the code is parallelize over MPI using the mpi4py library. If MPI parallelization is available you can use

pip install -e ".[mpi]" 

Once the installation is succesful, you can test it using the files provided in the test directory.

Example

An example is included in the test directory. To run the example just run

spinvibe input.json

The expected output for a serial run is in test.out.

Additionally, a Jupyter Notebook Ttutorial is included inside the test directory.

Contributing and Support

Please use the Issue Tracker to report bugs or request new features.
Contributions are also welcome! Please use the Pull Request and Fork workflow to contribute.

Contact

Feel free to reach out at victor.changlee@northwestern.edu or jrondinelli@northwestern.edu