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Wavepacket dynamics for electronic quantum transport simulations

Fabiano Corsetti

Published Jan 1, 2008• 0 citations
OpenAlex

Abstract

The study of quantum transport is important for understanding the propagation of electronic currents in matter on nanoscopic and mesoscopic scales. We discuss the use of a novel orthogonal wavepacket basis set for non-equilibrium many-electron transport problems. The basis is constructed from stroboscopic images of the continuous time evolution of an initial set of wavepackets. This built-in time-related feature of the basis makes it efficient for practical computational schemes and also suitable for providing physical insight into transport phenomena. We demonstrate how the wavepacket basis can be used to recover the exact non-interacting ground state density for systems with a localised potential barrier. Using a Hartree-like electron-electron interaction, we then implement the basis in two 1D transport problems: the establishment of a steady current and the abrupt switching on of a potential barrier in a system in its ground state. Finally, we discuss the effect of spurious self-interaction on the propagation of the wavepackets.

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The study of quantum transport is important for understanding the propagation of electronic currents in matter on nanoscopic and mesoscopic scales. We discuss the use of a novel orthogonal wavepacket basis set for non-equilibrium many-electron transport problems. The basis is constructed from stroboscopic images of the continuous time evolution of an initial set of wavepackets. This built-in time-related feature of the basis makes it efficient for practical computational schemes and also suitable for providing physical insight into transport phenomena. We demonstrate how the wavepacket basis can be used to recover the exact non-interacting ground state density for systems with a localised potential barrier. Using a Hartree-like electron-electron interaction, we then implement the basis in two 1D transport problems: the establishment of a steady current and the abrupt switching on of a potential barrier in a system in its ground state. Finally, we discuss the effect of spurious self-interaction on the propagation of the wavepackets.
We introduce the construction of an orthogonal wave-packet basis set, using the concept of stroboscopic time propagation, tailored to the efficient description of nonequilibrium extended electronic systems. Thanks to three desirable properties of this basis, significant insight is provided into nonequilibrium processes (both time-dependent and steady-state), and reliable physical estimates of various many-electron quantities such as density, current, and spin polarization can be obtained. Use of the wave-packet basis provides new results for time-dependent switching-on of the bias in quantum transport, and for current-induced spin accumulation at the edge of a 2D doped semiconductor caused by edge-induced spin-orbit interaction.
The problem of quantum dynamics in open systems has gained attention in recent decades and not the least due to the advances made in quantum transport in molecular systems. The main motivation behind quantum transport and molecular electronics is the futuristic goal to be able at some point to replace, or to complement, the silicon-based technology and to make the electronic devices faster. On a fundamental level, one has to deal with time-dependent processes where electron-electron or electron- phonon interactions are of great importance, and they can cause profound quantitative and qualitative changes on the physical and dynamical properties of electronic systems compared to the non-interacting case. Most of the studies of quantum transport have been focused on the steady-state description while neglecting the short-time dynamics. However, the dynamical effects are of great importance since fast- switching processes play a pivotal role in the operation of future devices. We studied the problem of time-dependent electron transport through the Anderson impurity model by using many-body perturbation theory (MBPT) together with Keldysh Green’s functions as well as with time-dependent density functional theory (TDDFT). These methods were compared with numerically exact time-dependent density-matrix renormalization group (tDMRG) method. We found that the many-body perturbation theory results beyond Hartree-Fock approximation were in close agreement with tDMRG results. In addition we studied the possibility of multistablity in the density and current of an interacting nanoscale junction as well as how to reversibly switch between the multiple solutions in time domain. An accurate theoretical treatment of electron correlation even in as simple model as an interacting electron gas at metallic densities still continues to be a challenge; especially description of features in the photoemission spectra due to electron correlations provides a theoretical challenge. The many-body perturbation theory yields a systematic way to study electron-electron (electron-phonon) correlations in various systems. One of the widely used approximations in MBPT is the GW approximation in which the bare interaction line is replaced with screened interaction line in the first order exchange diagram. The GW approximation gives good estimates for the band gap values close to experimental ones but especially the self-consistent GW approximation has a number of deficiencies like washing out of plasmon features and overestimation of bandwidths compared to experiment. One way to improve GW calculations is to include vertex corrections. Unfortunately, the straightforward inclusion of vertex corrections yields negative spectra in some frequency regions. We developed a diagrammatic approach to construct self-energy approximations with positive spectral properties. Our approach consists of expressing a self-energy of response diagram as a product of half-diagrams after which a minimal set of additional diagrams is identified to construct a perfect square. We applied this method to study vertex corrections in a homogeneous electron gas. In addition we analyzed the diagrammatic content of photocurrent with density functional theory. The expression for the photocurrent was obtained as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange correlation kernel of current density functional theory. The expression for the photocurrent gives us the angular dependence of the photocurrent but it does not provide a direct access to the kinetic energy distribution of the photoelectrons.
In this thesis the electron transport through interacting quantum wires is studied.The time-dependent properties of the system are investigated by using the non-equilibrium Green function technique.This technique provides a way to include ultra-fast timedependent processes, arbitrary strong external fields and also brings forward an effective treatment of electron-electron and electron-phonon interactions.The electronelectron interactions are included via various self-energy approximations at Hartree-Fock, second-order Born and GW levels.These approximations are called conserving since they fulfill the physical conservation laws like the charge conservation law.The interacting central system is coupled to one-dimensional tight-binding leads, which are considered effectively as noninteracting.The system is perturbed by a bias voltage after which the time-evolution of the system is followed by Kadanoff-Baym equations.The non-equilibrium steady-state value of the current depends on the used self-energy approximation, which indicates the importance of the history-dependence in the calculation of current.This is an important observation in the aspect of time-dependent density functional theory, since it is one indication for the need of functionals with memory.The steady-state current is independent of the initial state, which is in accordance with the memory-loss theorem.The transient current shows small oscillations, which are consequence of the density oscillations especially in the first and last site.The density oscillations in the sites are effect of the electron transition from the lead to the central system and vice versa.
In any quantum dynamics method that approximates wave functions as a linearly combined basis set, non-orthogonality can be is a problem. It has been proven in previous studies that, by using the most standard form of Matching Pursuit in combination with a Gaussian wave packet ansatz, exact quantum-mechanical correspondence can be obtained for particle tunneling in one and two dimensions. This study is an attempt to prove that this approach can be generally applicable to systems of arbitrary dimension propagating with an an-harmonic potential, and that adaptive initial state sampling can be used to make the method even more computationally efficient.
This chapter presents a detailed study of wavepacket propagation in various physical situations. This approach provides an intuitive understanding of quantum transport and its semiclassical limit. The chapter addresses the transmission formalism, which treats transport through a small conductor connected to electrodes. It introduces the Landauer–Buttiker formulation of transport, based on the quantum transmission of wavepackets through a conductor connected to electrodes. This formalism is very well suited to the study of electron transport through a small system connected to macroscopic electrodes. The chapter presents a step-by-step introduction to the Green's function method, which allows calculating the quantum transmission efficiently. It highlights the link between the Green's function and wavepacket propagation. Stationary states built from the Green's functions can be viewed as wavepackets with a spatial extension tending to infinity. Simulating transient regimes and noise is of great importance for technological applications.
Probing energy-dependent transport in quantum simulators requires preparing states with tunable energy and small energy variance. Existing approaches often study quench dynamics of simple initial states, such as computational basis states, which are far from energy eigenstates and therefore limit the achievable energy resolution. In this work, we propose using wavepackets to probe transport properties with improved energy resolution. To demonstrate the utility of this approach, we prepare and evolve wavepackets on Quantinuum's H2-2 quantum computer and identify an energy-dependent localization transition in the Anderson model on an 8x7 lattice--a finite-size mobility edge. We observe that a wavepacket initialized at low energy remains spatially localized under time evolution, while a high-energy wavepacket delocalizes, consistent with the presence of a mobility edge. Crucial to our experiments is an error mitigation strategy that infers the noiseless output bit string distribution using maximum-likelihood estimation. Compared to post-selection, this method removes systematic errors and reduces statistical uncertainty by up to a factor of 5. We extend our methods to the many-particle regime by developing a quantum algorithm for preparing quasiparticle wavepackets in a one-dimensional model of interacting fermions. This technique has modest quantum resource requirements, making wavepacket-based studies of transport in many-body systems a promising application for near-term quantum computers.