negf

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Tutorials for the sisl-TBtrans-TranSiesta suite

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory

An open-source C++ software for efficient nanoscale quantum transport simulations

Green's functions quantum transport solver based on ab-initio physical models

Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-MCPDFT).

Modular Python Code for Multiconfigurational Non-Equilibrium Green's Function Methodologies

PyTorch library for full counting statistics, NEGF transport, counting-field derivatives, and lattice quantum transport calculations

Electronic transport of devices with random defects and inelastic scattering.

Non Equillibrium Green's Functions (NEGF) solver of the atomic linear chain for educational purposes.

Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-PDFT).

Inverse design of synaptic weight-update characteristics with a verified differentiable NEGF solver

verified differentiable NEGF solver for inverse design of quantum transport — benchmarks, gradient audits, FNO surrogate with OOD splits, and solver-confirmed inverse design

Computational condensed matter physics framework for studying topological phases, Berry curvature, Chern numbers, ribbon edge states, quantum transport, and non-Hermitian extensions of the Haldane model using tight-binding Hamiltonians and Green’s function methods.

Provides tools for carrying out time-dependent transport calculations within the framework of nonequilibrium Greens function theory. Usecases are nanoelectronic device simulation during strong-field excitation. Compatible with TD-DFT. The paper can be found here: https://doi.org/10.1016/j.cpc.2026.110087

A Python framework for the self-consistent solution of 1D Non-Equilibrium Green's Function (NEGF) and Poisson equations for nanowire (nano device) ballistic structures.