Welcome to the documentation of PyZFS 2.2

PyZFS is an MPI-parallelized Python code for the first-principles calculation of the spin-spin zero-field-splitting (ZFS) tensor based on wavefunctions obtained from density functional theory (DFT) calculations.

PyZFS can work with wavefunctions generated by various plane-wave pseudopotential DFT codes including Quantum ESPRESSO and Qbox. PyZFS also supports the standard cube file format. PyZFS computes the spin-spin ZFS tensor from normalized pseudo-wavefunctions without projected-augmented-wave type corrections and is designed to be scalable to large calculations. For instance, PyZFS has been applied to study spin-defects in semiconductors using supercells containing thousands of valence electrons.

Starting from version 2.0, PyZFS can use NVIDIA GPUs to accelerate the calculation.

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Installation

Instructions on how to install the PyZFS package.

Tutorial

Demonstration of usage of PyZFS with wavefunctions from various DFT codes.

Documentation

Detailed documentation of the PyZFS package.