dbaAutomator

Official Resources

• Homepage: https://github.com/xingyu-alfred-liu/dbaAutomator
• BerkeleyGW News: https://berkeleygw.org/2020/01/29/dbaautomator-now-available-for-berkeleygw/
• Source Repository: https://github.com/xingyu-alfred-liu/dbaAutomator
• License: MIT License (implied by GitHub usage, check repo)

Overview

dbaAutomator (Double-Bader Analysis Automator) is a Python-based tool designed to assist users of the BerkeleyGW package. It automates the workflow for performing Double-Bader Analysis (DBA) on excitons in molecular crystals. This analysis characterizes the hole and electron distributions of excitons, quantifying the degree of charge transfer. It also provides functionality to verify the convergence of fine k-point grids for GW-BSE calculations.

Scientific domain: Exciton analysis, Charge transfer, GW-BSE post-processing Target user community: BerkeleyGW users, researchers studying organic photovoltaics and molecular crystals

Capabilities

• Double-Bader Analysis: Automates the integration of exciton probability densities over Bader volumes to classify excitons (Frenkel, Charge Transfer, etc.).
• Convergence Testing: Verifies convergence of the fine k-point grid required for BSE calculations.
• Automation: Handles the generation of input files and parsing of outputs for the Bader analysis steps.

Inputs & Outputs

• Inputs: BerkeleyGW output files (exciton wavefunctions), Bader charge analysis outputs.
• Outputs: Charge transfer characterization (CT numbers), convergence plots.

Interfaces & Ecosystem

• BerkeleyGW: The primary code for generating the excitonic data.
• Bader: Uses the Henkelman Group's Bader charge analysis code for the volume integration.
• Python: Written in Python.

Verification & Sources

• Primary Source: GitHub Repository
• Announcement: BerkeleyGW News
• Publication: X. Liu et al., Journal of Physics: Condensed Matter 32, 185901 (2020). DOI: 10.1088/1361-648X/ab699e