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Stochastic Schrödinger Equations and Conditional States: A General Non-Markovian Quantum Electron Transport Simulator for THz Electronics

Devashish Pandey, Enrique Colomés, Guillermo Albareda, Xavier Oriols

Published Jan 1, 2019• 11 citations
OpenAlex

Abstract

A prominent tool to study the dynamics of open quantum systems is the reduced density matrix. Yet, approaching open quantum systems by means of state vectors has well known computational advantages. In this respect, the physical meaning of the so-called conditional states in Markovian and non-Markovian scenarios has been a topic of recent debate in the construction of stochastic Schrödinger equations. We shed light on this discussion by acknowledging the Bohmian conditional wavefunction (linked to the corresponding Bohmian trajectory) as the proper mathematical object to represent, in terms of state vectors, an arbitrary subset of degrees of freedom. As an example of the practical utility of these states, we present a time-dependent quantum Monte Carlo algorithm to describe electron transport in open quantum systems under general (Markovian or non-Markovian) conditions. By making the most of trajectory-based and wavefunction methods, the resulting simulation technique extends to the quantum regime, the computational capabilities that the Monte Carlo solution of the Boltzmann transport equation offers for semi-classical electron devices.

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A prominent tool to study the dynamics of open quantum systems is the reduced density matrix. Yet, approaching open quantum systems by means of state vectors has well known computational advantages. In this respect, the physical meaning of the so-called conditional states in Markovian and non-Markovian scenarios has been a topic of recent debate in the construction of stochastic Schrödinger equations. We shed light on this discussion by acknowledging the Bohmian conditional wavefunction (linked to the corresponding Bohmian trajectory) as the proper mathematical object to represent, in terms of state vectors, an arbitrary subset of degrees of freedom. As an example of the practical utility of these states, we present a time-dependent quantum Monte Carlo algorithm to describe electron transport in open quantum systems under general (Markovian or non-Markovian) conditions. By making the most of trajectory-based and wavefunction methods, the resulting simulation technique extends to the quantum regime, the computational capabilities that the Monte Carlo solution of the Boltzmann transport equation offers for semi-classical electron devices.
A prominent tool to study the dynamics of open quantum systems is the reduced density matrix. Yet, approaching open quantum systems by means of state vectors has well known computational advantages. In this respect, the physical meaning of the so-called conditional states in Markovian and non-Markovian scenarios has been a topic of recent debate in the construction of stochastic Schrödinger equations. We shed light on this discussion by acknowledging the Bohmian conditional wavefunction (linked to the corresponding Bohmian trajectory) as the proper mathematical object to represent, in terms of state vectors, an arbitrary subset of degrees of freedom. As an example of the practical utility of these states, we present a time-dependent quantum Monte Carlo algorithm to describe electron transport in open quantum systems under general (Markovian or non-Markovian) conditions. By making the most of trajectory-based and wavefunction methods, the resulting simulation technique extends to the quantum regime, the computational capabilities that the Monte Carlo solution of the Boltzmann transport equation offers for semi-classical electron devices.
Without access to the full quantum state, modeling dissipation in an open system requires approximations. The physical soundness of such approximations relies on using realistic microscopic models of dissipation that satisfy completely positive dynamical maps. Here we present an approach based on the use of the Bohmian conditional wave function that, by construction, ensures a completely positive dynamical map for either Markovian or non-Markovian scenarios while allowing the implementation of realistic dissipation sources. Our approach is applied to compute the current-voltage characteristic of a resonant tunneling device with a parabolic-band structure, including electron-lattice interactions. A stochastic Schr\"odinger equation is solved for the conditional wave function of each simulated electron. We also extend our approach to (graphenelike) materials with a linear band structure using Bohmian conditional spinors for a stochastic Dirac equation.
After the seminal work of R. Landauer in 1957 relating the electrical resistance of a conductor to its scattering properties, much progress has been made in our ability to predict the performance of electron devices in the DC (stationary) regime. Computational tools to describe their dynamical behavior (including the AC, transient and noise performance), however, are far from being as trustworthy as would be desired by the electronic industry. While there is no fundamental limitation to correctly modeling the high-frequency quantum transport and its fluctuations, certainly more careful attention must be paid to delicate issues such as overall charge neutrality, total current conservation, or the back action of the measuring apparatus. In this review, we will show how the core ideas behind the Bohmian formulation of quantum mechanics can be exploited to design an efficient Monte Carlo algorithm that provides a quantitative description of electron transport in open quantum systems. By making the most of trajectory-based and wave function methods, the BITLLES simulator, a free software developed by the authors, extends the capabilities that the semi-classical Monte Carlo simulation technique has offered for decades (DC, AC, noise, transients) to the quantum regime.
Stochastic methods are ubiquitous to a variety of fields, ranging from physics to economics and mathematics. In many cases, in the investigation of natural processes, stochasticity arises every time one considers the dynamics of a system in contact with a somewhat bigger system, an environment with which it is considered in thermal equilibrium. Any small fluctuation of the environment has some random effect on the system. In physics, stochastic methods have been applied to the investigation of phase transitions, thermal and electrical noise, thermal relaxation, quantum information, Brownian motion and so on. In this review, we will focus on the so-called stochastic Schrödinger equation. This is useful as a starting point to investigate the dynamics of open quantum systems capable of exchanging energy and momentum with an external environment. We discuss in some detail the general derivation of a stochastic Schrödinger equation and some of its recent applications to spin thermal transport, thermal relaxation, and Bose-Einstein condensation. We thoroughly discuss the advantages of this formalism with respect to the more common approach in terms of the reduced density matrix. The applications discussed here constitute only a few examples of a much wider range of applicability.
With the aim of manufacturing faster and smaller devices, the electronic industry is today approaching both the nano and the picosecond scales. In this particular scenario, electron dynamics becomes strongly correlated both in space and time. We have recently shown that Bohmian trajectories allow a direct treatment of the time-dependent many-particle interaction among electrons with accuracy comparable to Density Functional Theory techniques. In this work we present a general purpose time-dependent 3D quantum electron transport simulator based on Bohmian trajectories that we call BITLLES. As a numerical example of its capabilities, we compute the full electrical characteristics (DC, High frequency and fluctuations) of a Resonant Tunneling Diode.
We present a stochastic projection formalism for the description of quantum dynamics in bosonic or spin environments. The Schrödinger equation in the coherent state representation with respect to the environmental degrees of freedom can be reformulated by employing the Feshbach partitioning technique for open quantum systems based on the introduction of suitable non-Hermitian projection operators. In this picture the reduced state of the system can be obtained as a stochastic average over pure state trajectories, for any temperature of the bath. The corresponding non-Markovian stochastic Schrödinger equations include a memory integral over the past states. In the case of harmonic environments and linear coupling the approach gives a new form of the established non-Markovian quantum state diffusion stochastic Schrödinger equation without functional derivatives. Utilizing spin coherent states, the evolution equation for spin environments resembles the bosonic case with, however, a non-Gaussian average for the reduced density operator.