Welcome to gauNEGF’s Documentation

gauNEGF is a Python package for performing Non-Equilibrium Green’s Function (NEGF) calculations with the Gaussian python interface.

Device region with Fock matrix F and overlap S between two Bethe-lattice gold contacts

The device (dashed box; Fock matrix F, overlap S) couples to Bethe-lattice contacts (\(g^r_{L,R}\)) through \(\tau_{DL,DR}\) and \(S_{DL,DR}\), giving the self-energies \(\Sigma^r_{L,R}\).

Note

This documentation assumes familiarity with quantum chemistry and DFT concepts. For background theory, see the Theory Guide section.

Getting Started

To get started with gauNEGF:

  1. Install the package using pip (see Installation Guide for Gaussian and gauopen):

    pip install -e .

  2. Check out the Examples and Tutorials for practical tutorials

  3. Read the Theory Guide for theoretical background

  4. Follow the Guides for task-oriented setup of contacts, SCF tuning, and workflows

  5. Browse the API Reference for detailed function documentation

Documentation Contents

User Guide

Theory Guide

Guides

Examples

API Reference

Contributing

We welcome contributions! Please see our Github Repository for guidelines.

Indices and Tables