Zandpack: A General Tool for Time-dependent Transport Simulation of Nanoelectronics
arXiv:2602.20982 · doi:10.1016/j.cpc.2026.110087
Abstract
The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far from equilibrium. It is done by a careful diagonalization of the electrode level-width function, and provides an efficient approach which can simulate large, open systems at the level of time-dependent density functional theory. The approach, as given in this work, is implemented in the new open-source code Zandpack. The framework is applied to three systems perturbed by the same THz electromagnetic field pulse-form: 1) A Hubbard model for hydrogen on graphene is used to calculate spin-currents, mutual information, spin-transitions, and a pump-probe setup. 2) An armchair graphene nanoribbon (AGNR) probed by a metal tip showing electrons excited from the valence band of the AGNR into the tip via electron-electron interactions. 3) A gold break-junction is modeled with various gap distances, and displays behavior that is more different from the adiabatic case as the gap widens. In the examples 2 and 3, we develop and use a general linearization scheme for time-dependent open system calculations, which utilizes the DFTB+ or SIESTA codes.
References in corpus (25)
- SciPy 1.0--Fundamental Algorithms for Scientific Computing in Python
- Array Programming with NumPy
- Density functional method for nonequilibrium electron transport
- Classical, quantum and total correlations
- Atomic-scale control of graphene magnetism using hydrogen atoms
- SIESTA: recent developments and applications
- Exact dynamics of dissipative electronic systems and quantum transport: Hierarchical equations of motion approach
- Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
- Time-dependent density-functional theory for open systems
- NESSi: The Non-Equilibrium Systems Simulation package
- Time-dependent density functional theory for quantum transport
- Propagation Scheme for Non-Equilibrium Dynamics of Electron Transport in Nanoscale Devices
- Bound states in ab initio approaches to quantum transport: A time-dependent formulation
- Atomic-Scale Terahertz Near Fields for Ultrafast Tunnelling Spectroscopy
- Comparing the generalized Kadanoff-Baym ansatz with the full Kadanoff-Baym equations for an excitonic insulator out of equilibrium
- Tkwant: a software package for time-dependent quantum transport
- A many-body approach to transport in quantum systems: From the transient regime to the stationary state
- Landauer Current and Mutual Information
- Green's functions perspective on nonequilibrium thermodynamics of open quantum systems strongly coupled to baths
- Removing all periodic boundary conditions: Efficient non-equilibrium Green function calculations
- Timescale separation solution of Kadanoff-Baym equations for quantum transport in time-dependent fields
- Entropy and information flow in quantum systems strongly coupled to baths
- Driven Liouville-von Neumann Equation for Quantum Transport and Multiple-Probe Green's Functions
- Electroluminescence rectification and high harmonic generation in molecular junctions
- Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses