Welcome to gauNEGF’s Documentation

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

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:

   pip install -e .
   

2. Check out the Examples and Tutorials for practical tutorials

3. Read the Theory Guide for theoretical background

4. Browse the API Reference for detailed function documentation

Documentation Contents

User Guide

• Installation Guide
• Quickstart Guide

Theory Guide

• Theory Guide
  • Introduction to NEGF-DFT
  • Self-Consistent NEGF-DFT
  • Transport Calculations
  • Best Practices for Production Calculations
  • Overview
  • Getting Started

Examples

• Examples and Tutorials
  • Basic Examples
  • Advanced Examples
  • Example Files

API Reference

• API Reference
• Core Modules
  • NEGF Base Class
  • Energy-Dependent NEGF
  • Density Module
  • Transport Module
• Contact Models
  • Bethe Lattice
  • 1D Chain
  • Constant Self Energy
• Utilities
  • Matrix Tools

Contributing

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

Indices and Tables

• Index

• Module Index

• Search Page