Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:1609.06534

BITLLES: Electron Transport Simulation with Quantum Trajectories

Guillermo Albareda, Damiano Marian, A. Benali, A. Alarcón, Simeón Moisés Yaro, Xavier Oriols

Published Sep 21, 2016• 3 citations
arXivHTMLPDF

Abstract

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.

DOI
10.48550/arxiv.1609.06534

Related papers

Quantum transport with bohmian mechanics: application to graphene devices

Enrique Colomés

Moore’s law has been the milestone for electronics improvement, and the cause for the exponential growth in our computational abilities and for reaching nanoscale electron devices. At such dimensions, classical simulation tools must be substituted by quantum ones. Such substitution implies to tackle new fundamental problems. First, the many-body problem makes (almost) impossible the exact simulation of many particles scenarios. Second, the measurement problem is especially relevant in high-frequency scenarios where multi-time measurements are mandatory. Alternatively to the orthodox theory, Bohmian mechanics emerges as a quantum theory which is specially well-equipped for the simulation of high-frequency characteristic of quantum electron devices. The Bohmian theory provides the conditional wave function that guides particles with well-defined positions. In this thesis, I explored quantum transport using Bohmian mechanics, putting special emphasis to graphene, a 2D material with linear bandstructure, which is expected to play an important role in the next future electronics. Differently from other materials, graphene obeys the bispinor Dirac equation, electrons behave as massless particles, exhibiting exotic behaviors, such as the Klein Tunneling effect. During the thesis, the quantum BITLLES simulator has been improved to correctly model electron nanodevices with either linear (by the inclusion of the complex bispinor Dirac equation) or parabolic bandstructures in either ballistic or dissipative (by the inclusion of the complete positive Bohmian scattering approach) systems. Thus, the BITLLES has become the candidate for substituting the versatile semiclassical Monte Carlo approach in the quantum regime, while keeping the versatility to predict DC, AC and noise performances. As practical applications, during the thesis, unexpected scattering probabilities in a Hong-Ou-Mandel experiment were predicted. In addition, different current-voltage characteristics were analyzed. Finally, a new limit (due to the discrete nature of charge) for ultra-small logic applications working at THz frequencies was predicted.

•Jan 1, 2018•0 citations

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

Devashish Pandey, Enrique Colomés, Guillermo Albareda +1 more

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.

arXiv:1910.13214•Entropy•Nov 25, 2019•8 citations

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

Devashish Pandey, Enrique Colomés, Guillermo Albareda +1 more

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.

•Jan 1, 2019•11 citations

Introduction to Quantum Transport

François Triozon, Stephan Roche, Yann‐Michel Niquet

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.

•Jan 1, 2016•0 citations

Nanoelectronics: Quantum Electron Transport

Enrique Colomés, Guillermo Albareda, Zhen Zhan +4 more

This chapter discusses how Bohmian mechanics can help us to understand and model the behavior of novel electron device prototypes at the nanometer and picosecond scales. It shows that how Bohmian mechanics can help us in the understanding and designing the upcoming electron device prototypes. The chapter also discusses how Bohmian mechanics can help us to study many-particle quantum electron transport phenomena in nanoelectronic devices and an important advantage of Bohmian mechanics: its ability to treat many-particle systems. It explains the birth of the electronics and its evolution towards nanoelectronics. The chapter also shows that the Bohmian perspective provides useful tools when dealing with the continuous measurement of the electrical current in nanodevices. The former appears at nonzero temperature, where the thermal agitation causes the occupation of energy states to fluctuate. The practical expressions for the computation of the current fluctuations within Bohmian mechanics are quite simple.

•May 24, 2019•2 citations

Noise in Quantum Devices: A Unified Computational Approach for Different Scattering Mechanisms

Damiano Marian, Enrique Colomés

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.

Fluctuation and Noise Letters•Aug 15, 2016•2 citations
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.
Moore’s law has been the milestone for electronics improvement, and the cause for the exponential growth in our computational abilities and for reaching nanoscale electron devices. At such dimensions, classical simulation tools must be substituted by quantum ones. Such substitution implies to tackle new fundamental problems. First, the many-body problem makes (almost) impossible the exact simulation of many particles scenarios. Second, the measurement problem is especially relevant in high-frequency scenarios where multi-time measurements are mandatory. Alternatively to the orthodox theory, Bohmian mechanics emerges as a quantum theory which is specially well-equipped for the simulation of high-frequency characteristic of quantum electron devices. The Bohmian theory provides the conditional wave function that guides particles with well-defined positions. In this thesis, I explored quantum transport using Bohmian mechanics, putting special emphasis to graphene, a 2D material with linear bandstructure, which is expected to play an important role in the next future electronics. Differently from other materials, graphene obeys the bispinor Dirac equation, electrons behave as massless particles, exhibiting exotic behaviors, such as the Klein Tunneling effect. During the thesis, the quantum BITLLES simulator has been improved to correctly model electron nanodevices with either linear (by the inclusion of the complex bispinor Dirac equation) or parabolic bandstructures in either ballistic or dissipative (by the inclusion of the complete positive Bohmian scattering approach) systems. Thus, the BITLLES has become the candidate for substituting the versatile semiclassical Monte Carlo approach in the quantum regime, while keeping the versatility to predict DC, AC and noise performances. As practical applications, during the thesis, unexpected scattering probabilities in a Hong-Ou-Mandel experiment were predicted. In addition, different current-voltage characteristics were analyzed. Finally, a new limit (due to the discrete nature of charge) for ultra-small logic applications working at THz frequencies was predicted.
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.
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.
This chapter discusses how Bohmian mechanics can help us to understand and model the behavior of novel electron device prototypes at the nanometer and picosecond scales. It shows that how Bohmian mechanics can help us in the understanding and designing the upcoming electron device prototypes. The chapter also discusses how Bohmian mechanics can help us to study many-particle quantum electron transport phenomena in nanoelectronic devices and an important advantage of Bohmian mechanics: its ability to treat many-particle systems. It explains the birth of the electronics and its evolution towards nanoelectronics. The chapter also shows that the Bohmian perspective provides useful tools when dealing with the continuous measurement of the electrical current in nanodevices. The former appears at nonzero temperature, where the thermal agitation causes the occupation of energy states to fluctuate. The practical expressions for the computation of the current fluctuations within Bohmian mechanics are quite simple.
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.