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

Coherence of Particles and Holes in Excitation Migration: A Density-matrix Analysis

Anthony Dean Dutoi, L. S. Cederbaum

Published Jan 1, 2011• 0 citations
OpenAlex

Abstract

In our analysis of the dynamic one-electron difference-density matrices arising from time-dependent many-body states, we have observed two very distinct modes for the migration of an excitation through a system. In one case, coherences in the density matrix give rise to single particle and hole states that appear to migrate as independent units. Though interacting, they are independent in the sense that the single-electron state that describes an individual particle or hole is everywhere entangled with the same state of the electrons that have been integrated/traced out. These pseudo-wavefunctions carry nontrivial phase information (nonzero momentum), which is consistent with their observed direction of travel. The other case is dominated by a transition that can be thought of as the closing of a particle--hole pair in one location, entangled with the opening of such a pair in another location. In this case, the spatially-dependent phase of a given particle or hole state lies very near the real axis, reminiscent of time-independent molecular orbitals.

Related papers

Time-Dependent Density-Matrix Approach to Collective Excitations of a Quantum Dot

M. Tohyama

We study collective excitations of a quantum dot consisting of two electrons using a time-dependent density-matrix approach. The advantages of the density-matrix approach are that one- and two-body observables are directly calculated using one- and two-body density matrices and that it has a clear relation to the time-dependent Hartree–Fock theory. Some low-lying spin modes associated with intrinsic transitions of a deformed configuration are predicted.

Journal of the Physical Society of Japan•May 2, 2012•7 citations

Visualising many-body electron dynamics using one-body densities and orbitals

Anthony Dean Dutoi

As experimental techniques begin to probe electronic motions in increasing detail, the need is arising for compact and informative visualisations of simulations of such processes. The inherent challenge is that a full many-electron wavefunction is a high-dimensional object, representing the complicated correlations of strongly repulsive bodies in a small molecular volume. A general procedure is needed to distill this to a smaller amount of information that does not rely on any specific level of approximation. The result should allow for easy and intuitive interpretation while drawing out nontrivial aspects of the underlying many-body dynamics, such as the complex phase information inherent of a nonstationary state. Current visualisation schemes based on physical observables or the qualitative information contained in simple wavefunctions, such as time-dependent configuration-interaction-singles (TD-CIS) and time-dependent self-consistent-field (TD-SCF), are discussed. This information is compared to an analysis based on the one-body reduced density operator (1-RDO), which is well-defined for general wavefunctions. It is seen that the distinction between two paradigms of many-body dynamics, electron transport and energy transport, is reflected in the coherences of a difference-1-RDO, or lack thereof.

Molecular Physics•Oct 1, 2013•14 citations

Double-slit interference with charged particles: density matrices and decoherence from time-dependent quantum Monte Carlo

Ivan P. Christov

Abstract In this paper we apply the time-dependent quantum Monte Carlo (TDQMC) method to explore a modified single- and double-slit diffraction of matter waves. By using a simplified model of two electrons prepared in the ground state of an atom (molecule) and then suddenly released we are able to calculate the diffraction patterns in one spatial dimension in close correspondence with the numerically exact results. Through the Coulomb repulsion the one electron serves as an environment for the other, thus introducing decoherence in the quantum state which is easily quantified. It is demonstrated that the set of single particle wave functions yield by TDQMC can be used to directly construct a density matrix for that particle without tracing out the other constituents from the density matrix of the whole system. In this way it is possible to build explicitly time-dependent density matrices for different components of a complex quantum system straight within the TDQMC algorithm which may widen our understanding of quantum dynamics in many-body systems.

arXiv:1505.03746•Physica Scripta•Dec 16, 2015•3 citations

Optical generation and quantitative characterizations of electron-hole entanglement

Yu Shi

Using a method of characterizing entanglement in the framework of quantum field theory, we investigate the optical generation and quantitative characterizations of quantum entanglement in an electron-hole system, in presence of spin-orbit coupling, and especially make a theoretical analysis of a recent experimental result. Basically, such entanglement should be considered as between occupation numbers of single-particle basis states, and is essentially generated by coupling between different single-particle basis states in the second-quantized Hamiltonian. Interaction with two resonant light modes of different circular polarizations generically leads to a superposition of ground state and two heavy-hole excitonic states. When and only when the state is a superposition of only the two excitonic eigenstates, the entanglement reduces to that between two distinguishable particles, each with two degrees of freedom, namely, band index, as characterized by angular momentum, and orbit, as characterized by position or momentum. The band-index state, obtained by tracing over the orbital degree of freedom, is found to be a pure state, hence the band index and orbital degrees of freedom are separated in this state. We propose some basic ideas on spatially separating the electron and the hole, so that the entanglement of band indices, or angular momenta, is between spatially separated electron and hole.

arXiv:cond-mat/0307437•Physical Review A•Mar 31, 2004•3 citations

Density-matrix theory versus coupled-cluster theory

M. Tohyama

Coupled-cluster doubles theory (CCD) consists of the equation for two-particle–two-hole amplitudes. Time-dependent density-matrix theory (TDDM) consists of the equations of motion for one-body and two-body density matrices. Similarities and differences between CCD and TDDM are investigated. They are also applied to model Hamiltonians, and a comparison with the results of an exact diagonalization approach is made. It is pointed out that the effect of the fractional occupation of the single-particle states, which is included in TDDM, plays a role in suppressing two-body correlations in strongly interacting regimes.

Progress of Theoretical and Experimental Physics•Oct 25, 2016•1 citation

Correlation effects in low dimensional quantum systems

Chun Yang

This dissertation discussed four low-dimensional systems: Hubbard ladder and its 2D extension, anisotropic Hubbard ladder, one-dimensional two-orbital t-J model, and Kondo model. All of them are of strongly correlated. Doped cuprates, as strongly correlated systems, have attracted a lot of attention in the condensed matter physics community, not just from the purely theoretical perspective, but also due to the novel applications beyond the conventional semiconductor paradigm. They display complicated phase diagram, defying the conventional rigid band theory, shaking our common sense and driving us to wrestle with many-body physics. With the aid of advanced experimental techniques such as ARPES, its various exotic electronic structure, such as waterfalls, hole pockets, Fermi arcs and kinks have been unveiled and remain open to interpretation. To attack such complicated problems, people usually build various models to mimic the CuO2 planes, which is the common feature of various cuprate compounds and is believed to be mainly responsible for their complicated properties, especially the high temperature superconductivity. In Chapter 3, we simulated the spectral properties of the 2- leg single-band Hubbard ladder and its 2-dimensional extension at and away from half-lling using the numerical tool: the combination of Cluster Perturbation Theory (CPT) with the time-dependent density matrix renormalization group method (tDMRG) as a solver. The main features of the spectrum can be described with a mean-eld dispersion, with kinks and pseudogap traced back to scattering between spin and charge degrees of freedom. As a bonus, we nd that the spectrum of hubbard ladder involves spin-polaron, the bound state of spinon and holon. Interacting one-dimensional electron systems generically behave dierent from higher dimensional systems in the sense that its low-energy excitations are described by Luttinger liquid theory as collective bosonic modes carrying spin and charge separately, the so-called spinons and holons, rather than the coherent quasi-particles in Fermi liquid theory. This phenomenon is known as spin-charge separation, an intrinsic property of 1D system. It can be thought of as a particular case of electron fractionalization. When multiple 1D chains get coupled, how the picture changes? In Chapter 4, we study the spectral function of the anisotropic 2-leg Hubbard ladder, one of the simplest multiple-chain systems. The spectrum can be understood as the scattering resultants of spinon and holons: As the inter-chain hopping is increased, the continuum in the bonding channel moves to higher energies and spinon and holon branches merge into a single coherent quasi-particle band. Simultaneously, the spectrum undergoes a crossover from a regime with two minima at incommensurate values of kx (a Mott insulator), to one with a single minimum at kx = (a band insulator). In addition, the spectrum contains a continuum of scattering states consisting of a triplon and a polaron, accompanied by the formation of bound states with higher spin 3 2 , ferromagnetic \spin bags" in which the hole can move freely. To analyze the formation of quasi-particle, we study the time-evolution of charge and spin degrees of freedom in real space after a hole is injected, which indicates that incoherent holons and spinons can emerge into polarons, that can propagate coherently, after a characterstic time . Multiorbital systems can involve Mott and Hund physics, and are rich in various phenomena, including orbital selective Mott transitions, spin-orbital separations, and pairing density wave due to the complex interplay between spin, charge and orbital degrees of freedom. Therefore, it can capture many unique features in real strongly correlated systems, such as iron pnictides and ruthenates, and thus attract a lot of investigations. In Chapter 5, we comprehensively study a one-dimensional two-orbital model at and below quarter lling, which realizes a number of unconventional phases, by means of DMRG and some analytical calculations. In particular, we nd that the system supports an extensive density wave in which excitons quasicondense with nite center-of-mass momentum. In this phase, excitons behave as hardcore bosons without charge order. In addition, excitons can pair to form biexcitons in a state that is close to a charge density wave instability. Finally, a genuine orbital-selective paired state (metallic plus spin-gapped superconductor) can be realized when pairing dominates over the interorbital repulsion. Kondo problem, as one of the most studied and best understood correlated systems, has been studied by various techniques, but the internal structure of its ground state has two deeply con icting pictures: At strong coupling limit, the system is essentially composed of a scattering center, which is a tightly bound singlet formed by the impurity and a localized electron at r0, and the remaining conduction electrons that are decoupled to the impurity and remain almost \free". At weak enough couplings, the singlet extends to the entire volume and the impurity will couple mostly to one electron at the Fermi level. In chapter 6, we provide a coherent picture to unveil the puzzle in the context of quantum information theory by deconstructing the Kondo singlet, both in real and energy space, and measuring the spin correlations between the impurity and the invididual free electron eigenstate based on two dierent measures. As a bonus, we can identify \projected natural orbitals" that can be used as a \good" approximate wavefunctions for simulations, and a quasi-order parameter that determines the crossover from weak to strong coupling regimes and furthermore oers the means to measure the Kondo screening length K. This screening length might be used to characterize the \size" of the Kondo cloud.

•Jan 1, 2018•0 citations
In our analysis of the dynamic one-electron difference-density matrices arising from time-dependent many-body states, we have observed two very distinct modes for the migration of an excitation through a system. In one case, coherences in the density matrix give rise to single particle and hole states that appear to migrate as independent units. Though interacting, they are independent in the sense that the single-electron state that describes an individual particle or hole is everywhere entangled with the same state of the electrons that have been integrated/traced out. These pseudo-wavefunctions carry nontrivial phase information (nonzero momentum), which is consistent with their observed direction of travel. The other case is dominated by a transition that can be thought of as the closing of a particle--hole pair in one location, entangled with the opening of such a pair in another location. In this case, the spatially-dependent phase of a given particle or hole state lies very near the real axis, reminiscent of time-independent molecular orbitals.
As experimental techniques begin to probe electronic motions in increasing detail, the need is arising for compact and informative visualisations of simulations of such processes. The inherent challenge is that a full many-electron wavefunction is a high-dimensional object, representing the complicated correlations of strongly repulsive bodies in a small molecular volume. A general procedure is needed to distill this to a smaller amount of information that does not rely on any specific level of approximation. The result should allow for easy and intuitive interpretation while drawing out nontrivial aspects of the underlying many-body dynamics, such as the complex phase information inherent of a nonstationary state. Current visualisation schemes based on physical observables or the qualitative information contained in simple wavefunctions, such as time-dependent configuration-interaction-singles (TD-CIS) and time-dependent self-consistent-field (TD-SCF), are discussed. This information is compared to an analysis based on the one-body reduced density operator (1-RDO), which is well-defined for general wavefunctions. It is seen that the distinction between two paradigms of many-body dynamics, electron transport and energy transport, is reflected in the coherences of a difference-1-RDO, or lack thereof.
Abstract In this paper we apply the time-dependent quantum Monte Carlo (TDQMC) method to explore a modified single- and double-slit diffraction of matter waves. By using a simplified model of two electrons prepared in the ground state of an atom (molecule) and then suddenly released we are able to calculate the diffraction patterns in one spatial dimension in close correspondence with the numerically exact results. Through the Coulomb repulsion the one electron serves as an environment for the other, thus introducing decoherence in the quantum state which is easily quantified. It is demonstrated that the set of single particle wave functions yield by TDQMC can be used to directly construct a density matrix for that particle without tracing out the other constituents from the density matrix of the whole system. In this way it is possible to build explicitly time-dependent density matrices for different components of a complex quantum system straight within the TDQMC algorithm which may widen our understanding of quantum dynamics in many-body systems.
Using a method of characterizing entanglement in the framework of quantum field theory, we investigate the optical generation and quantitative characterizations of quantum entanglement in an electron-hole system, in presence of spin-orbit coupling, and especially make a theoretical analysis of a recent experimental result. Basically, such entanglement should be considered as between occupation numbers of single-particle basis states, and is essentially generated by coupling between different single-particle basis states in the second-quantized Hamiltonian. Interaction with two resonant light modes of different circular polarizations generically leads to a superposition of ground state and two heavy-hole excitonic states. When and only when the state is a superposition of only the two excitonic eigenstates, the entanglement reduces to that between two distinguishable particles, each with two degrees of freedom, namely, band index, as characterized by angular momentum, and orbit, as characterized by position or momentum. The band-index state, obtained by tracing over the orbital degree of freedom, is found to be a pure state, hence the band index and orbital degrees of freedom are separated in this state. We propose some basic ideas on spatially separating the electron and the hole, so that the entanglement of band indices, or angular momenta, is between spatially separated electron and hole.
Coupled-cluster doubles theory (CCD) consists of the equation for two-particle–two-hole amplitudes. Time-dependent density-matrix theory (TDDM) consists of the equations of motion for one-body and two-body density matrices. Similarities and differences between CCD and TDDM are investigated. They are also applied to model Hamiltonians, and a comparison with the results of an exact diagonalization approach is made. It is pointed out that the effect of the fractional occupation of the single-particle states, which is included in TDDM, plays a role in suppressing two-body correlations in strongly interacting regimes.
This dissertation discussed four low-dimensional systems: Hubbard ladder and its 2D extension, anisotropic Hubbard ladder, one-dimensional two-orbital t-J model, and Kondo model. All of them are of strongly correlated. Doped cuprates, as strongly correlated systems, have attracted a lot of attention in the condensed matter physics community, not just from the purely theoretical perspective, but also due to the novel applications beyond the conventional semiconductor paradigm. They display complicated phase diagram, defying the conventional rigid band theory, shaking our common sense and driving us to wrestle with many-body physics. With the aid of advanced experimental techniques such as ARPES, its various exotic electronic structure, such as waterfalls, hole pockets, Fermi arcs and kinks have been unveiled and remain open to interpretation. To attack such complicated problems, people usually build various models to mimic the CuO2 planes, which is the common feature of various cuprate compounds and is believed to be mainly responsible for their complicated properties, especially the high temperature superconductivity. In Chapter 3, we simulated the spectral properties of the 2- leg single-band Hubbard ladder and its 2-dimensional extension at and away from half-lling using the numerical tool: the combination of Cluster Perturbation Theory (CPT) with the time-dependent density matrix renormalization group method (tDMRG) as a solver. The main features of the spectrum can be described with a mean-eld dispersion, with kinks and pseudogap traced back to scattering between spin and charge degrees of freedom. As a bonus, we nd that the spectrum of hubbard ladder involves spin-polaron, the bound state of spinon and holon. Interacting one-dimensional electron systems generically behave dierent from higher dimensional systems in the sense that its low-energy excitations are described by Luttinger liquid theory as collective bosonic modes carrying spin and charge separately, the so-called spinons and holons, rather than the coherent quasi-particles in Fermi liquid theory. This phenomenon is known as spin-charge separation, an intrinsic property of 1D system. It can be thought of as a particular case of electron fractionalization. When multiple 1D chains get coupled, how the picture changes? In Chapter 4, we study the spectral function of the anisotropic 2-leg Hubbard ladder, one of the simplest multiple-chain systems. The spectrum can be understood as the scattering resultants of spinon and holons: As the inter-chain hopping is increased, the continuum in the bonding channel moves to higher energies and spinon and holon branches merge into a single coherent quasi-particle band. Simultaneously, the spectrum undergoes a crossover from a regime with two minima at incommensurate values of kx (a Mott insulator), to one with a single minimum at kx = (a band insulator). In addition, the spectrum contains a continuum of scattering states consisting of a triplon and a polaron, accompanied by the formation of bound states with higher spin 3 2 , ferromagnetic \spin bags" in which the hole can move freely. To analyze the formation of quasi-particle, we study the time-evolution of charge and spin degrees of freedom in real space after a hole is injected, which indicates that incoherent holons and spinons can emerge into polarons, that can propagate coherently, after a characterstic time . Multiorbital systems can involve Mott and Hund physics, and are rich in various phenomena, including orbital selective Mott transitions, spin-orbital separations, and pairing density wave due to the complex interplay between spin, charge and orbital degrees of freedom. Therefore, it can capture many unique features in real strongly correlated systems, such as iron pnictides and ruthenates, and thus attract a lot of investigations. In Chapter 5, we comprehensively study a one-dimensional two-orbital model at and below quarter lling, which realizes a number of unconventional phases, by means of DMRG and some analytical calculations. In particular, we nd that the system supports an extensive density wave in which excitons quasicondense with nite center-of-mass momentum. In this phase, excitons behave as hardcore bosons without charge order. In addition, excitons can pair to form biexcitons in a state that is close to a charge density wave instability. Finally, a genuine orbital-selective paired state (metallic plus spin-gapped superconductor) can be realized when pairing dominates over the interorbital repulsion. Kondo problem, as one of the most studied and best understood correlated systems, has been studied by various techniques, but the internal structure of its ground state has two deeply con icting pictures: At strong coupling limit, the system is essentially composed of a scattering center, which is a tightly bound singlet formed by the impurity and a localized electron at r0, and the remaining conduction electrons that are decoupled to the impurity and remain almost \free". At weak enough couplings, the singlet extends to the entire volume and the impurity will couple mostly to one electron at the Fermi level. In chapter 6, we provide a coherent picture to unveil the puzzle in the context of quantum information theory by deconstructing the Kondo singlet, both in real and energy space, and measuring the spin correlations between the impurity and the invididual free electron eigenstate based on two dierent measures. As a bonus, we can identify \projected natural orbitals" that can be used as a \good" approximate wavefunctions for simulations, and a quasi-order parameter that determines the crossover from weak to strong coupling regimes and furthermore oers the means to measure the Kondo screening length K. This screening length might be used to characterize the \size" of the Kondo cloud.