mat-dft-electronic-transport

Calculate carrier mobility and the Seebeck coefficient from DFT by coupling VASP band structures with AMSET in an atomate2 workflow, which automates structure relaxation, deformation potential evaluation, and transport output extraction.

Compute electrical conductivity for doped semiconductors across multiple temperatures with AMSET by generating a VaspAmsetMaker flow, executing it through jobflow on HPC infrastructure, and parsing the produced transport JSON outputs.

Automate an end-to-end electronic transport workflow in atomate2 by building a DAG that includes dense uniform band structure extraction, elastic tensor evaluation, and deformation potential calculations before final AMSET execution.

You need jobflow and HPC infrastructure to run AMSET transport calculations because the workflow orchestrates dense band structure extraction and deformation potential evaluations through jobflow_remote on appropriate high-performance computing resources.

First-principles electronic transport via DFT computes properties directly from calculated band structures and scattering physics using AMSET, bypassing the pre-fitted empirical parameters required by traditional empirical transport models.

Generate the transport workflow DAG for your structure by running the provided generate_inputs.py script, which outputs an amset_flow.json file ready for execution through your jobflow or Fireworks environment.