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:0803.2448 · Physical Review Letters

Stroboscopic Wave-Packet Description of Nonequilibrium Many-Electron Problems

Peter Bokes, Fabiano Corsetti, Rex W. Godby

Published Jul 22, 2008• 30 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1103/physrevlett.101.046402

Related papers

Wavepacket dynamics for electronic quantum transport simulations

Fabiano Corsetti

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.

•Jan 1, 2008•0 citations

Developments in many-body theory of quantum transport and spectroscopy with non-equilibrium Green's functions and time-dependent density functional theory

Anna-Maija Uimonen

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.

•Jan 1, 2015•2 citations

Exact solutions of open integrable quantum spin chains

Enej Ilievski

In the thesis we present an analytic approach towards exact description for steady state density operators of nonequilibrium quantum dynamics in the framework of open systems. We employ the so-called quantum Markovian semi-group evolution, i.e. a general form of time-autonomous positivity and trace-preserving dynamical equation for reduced density operators, by only allowing unitarity-breaking dissipative terms acting at the boundaries of a system. Such setup enables to simulate macroscopic reservoirs for different values of effective thermodynamic potentials, causing incoherent transitions between quantum states which are modeled with aid of the Lindblad operators. This serves as a simple minimalistic model for studying quantum transport properties, either in the linear response domain or in more general regimes far from canonical equilibrium. We are mainly exploring possibilities of identifying nonequilibrium situations which are amenable to exact description within matrix product state representation, by exclusively focusing on steady states, i.e. fixed points of the Lindblad equation, of certain prototypic interacting integrable spin chains driven by incoherent polarizing processes. Finally, we define a concept of pseudo-local extensive almost-conserved quantities by allowing a violation of time-invariance up to boundary-localized terms. We elucidate the role of such quantities on non-ergodic behaviour of temporal correlation functions rendering anomalous transport properties. It turns out that such conservation laws can be generated by means of boundary universal quantum transfer operators of the fundamental integrable models.

arXiv:1410.1446•Oct 6, 2014•16 citations

Many-body approach to time-dependent quantum transport

Anna-Maija Uimonen

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.

•Jan 1, 2009•0 citations

Theoretical Developments for the Real-Time Description and Control of Nanoscale Systems

Miroslav Hopjan

In this thesis we focus on improvements of the description of the electron-electron correlation effects in nonequilibrium nanosystems. We mainly focus on developments of two nonequilibrium methods, namely the formalism of Nonequilibrium Green’s Function and Time Dependent Density Functional Theory and we explore the possibility to improve existing approximations in these theories. A smaller part of the thesis is devoted to the Exact Diagonalization method which provides a numerically exact description of small systems.Paper I: We review the current methods for description of correlated materials in nonequilibrium and their connection to pump-probe spectroscopy.Paper II: We propose a hybrid method for the real time dynamics of strongly correlated materials which includes memory effects beyond the adiabatic local density approximation.Paper III: We study the dynamics of desorption of a molecule from a surface with different levels of approximation for both the nuclear and the electronic part. We compare a full quantum mechanical treatment to the Ehrenfestapproximation for the molecule and perturbative approximations for the electrons.Paper IV: We develop a theory of current-induced forces within Adiabatic Ehrenfest Dynamics which includes effects of electron-electron interactions. We study a dependence of the electronic friction on interaction strength.We also benchmark it against nonadiabatic Ehrenfest dynamics.Paper V: We study the competition of interaction and disorder in systems with steady state currents - in transport and ring geometries. We exactly define the exchange-correlation screening of the disorder by the interactioneffects via Kohn–Sham construction of DFT.Paper VI: We study a competition between Kondo and RKKY interaction in small clusters of Periodic Anderson Model (ring geometries), we construct a nonequilibrium Doniach-phase like diagram. We then determine anoptimal pulse to induce transitions with the highest fidelity.

•Jan 1, 2018•1 citation

Theory of open quantum systems with bath of electrons and phonons and spins: Many-dissipaton density matrixes approach

YiJing Yan

This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.

The Journal of Chemical Physics•Feb 3, 2014•169 citations
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 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.
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 the thesis we present an analytic approach towards exact description for steady state density operators of nonequilibrium quantum dynamics in the framework of open systems. We employ the so-called quantum Markovian semi-group evolution, i.e. a general form of time-autonomous positivity and trace-preserving dynamical equation for reduced density operators, by only allowing unitarity-breaking dissipative terms acting at the boundaries of a system. Such setup enables to simulate macroscopic reservoirs for different values of effective thermodynamic potentials, causing incoherent transitions between quantum states which are modeled with aid of the Lindblad operators. This serves as a simple minimalistic model for studying quantum transport properties, either in the linear response domain or in more general regimes far from canonical equilibrium. We are mainly exploring possibilities of identifying nonequilibrium situations which are amenable to exact description within matrix product state representation, by exclusively focusing on steady states, i.e. fixed points of the Lindblad equation, of certain prototypic interacting integrable spin chains driven by incoherent polarizing processes. Finally, we define a concept of pseudo-local extensive almost-conserved quantities by allowing a violation of time-invariance up to boundary-localized terms. We elucidate the role of such quantities on non-ergodic behaviour of temporal correlation functions rendering anomalous transport properties. It turns out that such conservation laws can be generated by means of boundary universal quantum transfer operators of the fundamental integrable models.
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 this thesis we focus on improvements of the description of the electron-electron correlation effects in nonequilibrium nanosystems. We mainly focus on developments of two nonequilibrium methods, namely the formalism of Nonequilibrium Green’s Function and Time Dependent Density Functional Theory and we explore the possibility to improve existing approximations in these theories. A smaller part of the thesis is devoted to the Exact Diagonalization method which provides a numerically exact description of small systems.Paper I: We review the current methods for description of correlated materials in nonequilibrium and their connection to pump-probe spectroscopy.Paper II: We propose a hybrid method for the real time dynamics of strongly correlated materials which includes memory effects beyond the adiabatic local density approximation.Paper III: We study the dynamics of desorption of a molecule from a surface with different levels of approximation for both the nuclear and the electronic part. We compare a full quantum mechanical treatment to the Ehrenfestapproximation for the molecule and perturbative approximations for the electrons.Paper IV: We develop a theory of current-induced forces within Adiabatic Ehrenfest Dynamics which includes effects of electron-electron interactions. We study a dependence of the electronic friction on interaction strength.We also benchmark it against nonadiabatic Ehrenfest dynamics.Paper V: We study the competition of interaction and disorder in systems with steady state currents - in transport and ring geometries. We exactly define the exchange-correlation screening of the disorder by the interactioneffects via Kohn–Sham construction of DFT.Paper VI: We study a competition between Kondo and RKKY interaction in small clusters of Periodic Anderson Model (ring geometries), we construct a nonequilibrium Doniach-phase like diagram. We then determine anoptimal pulse to induce transitions with the highest fidelity.
This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.