DPNEGF Documentation

DPNEGF Documentation#

DPNEGF is a Python package that integrates the Deep Learning Tight-Binding (DeePTB) approach with the Non-Equilibrium Green’s Function (NEGF) method, establishing an efficient quantum transport simulation framework DeePTB-NEGF with first-principles accuracy.

Overview#

Key Features:#

By using DeePTB-SK or DeePTB-E3—both available within the DeePTB package—DeePTB-NEGF can compute quantum transport properties in open-boundary systems with either environment-corrected Slater-Koster(SK) TB Hamiltonian or linear combination of atomic orbitals (LCAO) Kohn-Sham Hamiltonian.

For more details, see our papers:

Quick Start

Citing DeePTB-NEGF

Developing Team

Community

Contents