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arXiv:2202.01569 · Entropy

Scattering in Terms of Bohmian Conditional Wave Functions for Scenarios with Non-Commuting Energy and Momentum Operators

Matteo Villani, Guillermo Albareda, Carlos F. Destefani, Xavier Cartoixà, Xavier Oriols

Published Mar 30, 2021• 4 citations
arXivHTMLPDF

Abstract

Without access to the full quantum state, modeling quantum transport in mesoscopic systems requires dealing with a limited number of degrees of freedom. In this work, we analyze the possibility of modeling the perturbation induced by non-simulated degrees of freedom on the simulated ones as a transition between single-particle pure states. First, we show that Bohmian conditional wave functions (BCWFs) allow for a rigorous discussion of the dynamics of electrons inside open quantum systems in terms of single-particle time-dependent pure states, either under Markovian or non-Markovian conditions. Second, we discuss the practical application of the method for modeling light-matter interaction phenomena in a resonant tunneling device, where a single photon interacts with a single electron. Third, we emphasize the importance of interpreting such a scattering mechanism as a transition between initial and final single-particle BCWF with well-defined central energies (rather than with well-defined central momenta).

DOI
10.3390/e23040408

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Without access to the full quantum state, modeling quantum transport in mesoscopic systems requires dealing with a limited number of degrees of freedom. In this work, we analyze the possibility of modeling the perturbation induced by non-simulated degrees of freedom on the simulated ones as a transition between single-particle pure states. First, we show that Bohmian conditional wave functions (BCWFs) allow for a rigorous discussion of the dynamics of electrons inside open quantum systems in terms of single-particle time-dependent pure states, either under Markovian or non-Markovian conditions. Second, we discuss the practical application of the method for modeling light-matter interaction phenomena in a resonant tunneling device, where a single photon interacts with a single electron. Third, we emphasize the importance of interpreting such a scattering mechanism as a transition between initial and final single-particle BCWF with well-defined central energies (rather than with well-defined central momenta).
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.
An effective single-particle Schrodinger equation to include dissipation into quantum devices is presented. This effective equation is fully understood in the context of Bohmian mechanics, a theory of particles and waves, where it is possible to define unambiguously the wave function of a subsystem, the so-called conditional wave function. In particular the change in energy and momentum of an electron when interacting with a phonon is presented, both theoretically and numerically. This work is a first step to include dissipation into the fully-quantum simulator BITLLES.
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.
Predicting time-dependent current correlations in mesoscopic systems represents a challenge to theorists because it requires the ability to reproduce sequential measurements, i.e. unitary (Schrödinger-like) and non-unitary (collapse-like) evolutions of the quantum systems. On the contrary, Bohmian formulation of quantum theory, in terms of quantum trajectories guided by waves, by construction, exactly reproduces all quantum phenomena (even correlations) without needing to invoke the role of the operators in the system's measurement. Here, by simply highlighting the operatorless character of Bohmian mechanics, we show that the conceptual difficulties associated to sequential measurements, when electron transport is formulated within the orthodox quantum mechanics, can be substituted by a practical difficulty in the reduction of the degrees of freedom associated to open mesoscopic systems, when the problem is formulated within Bohmian mechanics.
When talking about noise in quantum devices two issues must be faced: how to model the evolution of an electronic system with scattering and how this noise is practically computed in a quantum device simulator. In the present paper, we address both problems from a practical and computational point of view. In particular, as the electronic quantum subsystem is an open (normally far from equilibrium) system, we use the notion of conditional wave function, the wave function of a subsystem in Bohmian mechanics, an alternative version of quantum mechanics which along with the wave function posited definite positions for the particles. This allows us to define an effective equation in several physical situations, ranging from the simple tunneling barrier to the interaction with a bath of phonons. Finally, we present how this development can be used to compute quantum noise in a quantum device simulator.