AMSET: ab initio scattering and transport

Introduction

Accurately calculating electronic transport properties from first-principles is often highly computationally expensive and difficult to perform. AMSET is a fast and easy-to-use package to model carrier transport in solid-state materials. A primary aim of AMSET is to be amenable to high-throughput screenings. Features of AMSET include:

  • All inputs easily obtainable from first-principles calculations. The primary input for AMSET is an ab initio uniform band structure.
  • Scattering rates approximated based on common materials properties such as phonon frequencies and dielectric constants.
  • Transport properties calculated by solving the iterative Boltzmann transport equation.
  • Heavily optimised code that can run on a personal laptop. High-performance computing clusters not necessary.

AMSET is built on top of state-of-the-art open-source libraries: BoltzTraP2 for band structure interpolation, numpy and scipy to enable high-performance matrix operations, and pymatgen for handling DFT calculation data.

Supported ab initio codes

Currently, AMSET is best integrated with VASP, however, support for additional periodic DFT codes will be added in the future.

Scattering Mechanisms

The scattering mechanisms currently implemented in AMSET are:

  • Acoustic deformation potential scattering
  • Ionized impurity scattering
  • Polar optical phonon scattering
  • Piezoelectric scattering

More information on the formalism for each scattering mechanism is available in the scattering section of the documentation.

What's new?

Track changes to AMSET through the changelog.

Contributing / Contact / Support

Want to see something added or changed? Some ways to get involved are:

  • Help us improve the documentation – tell us where you got stuck and improve the install process for everyone.
  • Let us know if you'd like to see certain features.
  • Point us to areas of the code that are difficult to understand or use.
  • Contribute code. You can do this by forking AMSET on Github and submitting a pull request.

The list of contributors to AMSET can be found here. Read more about contributing code to AMSET here.