Abstract

The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to provide an efficient computational framework for simulating nanostructures far from equilibrium. The new open-source code Zandpack fits electrode level-width functions to sums of Lorentzians, obtains steady states, and propagates time-dependent transport under user-defined voltage or electromagnetic pulses. The paper demonstrates the method on three example nanoelectronic systems: a Hubbard model for hydrogen on graphene, an armchair graphene nanoribbon probed by a metal tip, and a gold break-junction with varying gap distances.

Abstract

The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to provide an efficient computational framework for simulating nanostructures far from equilibrium. The new open-source code Zandpack fits electrode level-width functions to sums of Lorentzians, obtains steady states, and propagates time-dependent transport under user-defined voltage or electromagnetic pulses. The paper demonstrates the method on three example nanoelectronic systems: a Hubbard model for hydrogen on graphene, an armchair graphene nanoribbon probed by a metal tip, and a gold break-junction with varying gap distances.

Abstract

The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to provide an efficient computational framework for simulating nanostructures far from equilibrium. The new open-source code Zandpack fits electrode level-width functions to sums of Lorentzians, obtains steady states, and propagates time-dependent transport under user-defined voltage or electromagnetic pulses. The paper demonstrates the method on three example nanoelectronic systems: a Hubbard model for hydrogen on graphene, an armchair graphene nanoribbon probed by a metal tip, and a gold break-junction with varying gap distances.

Abstract

The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to provide an efficient computational framework for simulating nanostructures far from equilibrium. The new open-source code Zandpack fits electrode level-width functions to sums of Lorentzians, obtains steady states, and propagates time-dependent transport under user-defined voltage or electromagnetic pulses. The paper demonstrates the method on three example nanoelectronic systems: a Hubbard model for hydrogen on graphene, an armchair graphene nanoribbon probed by a metal tip, and a gold break-junction with varying gap distances.