Many-body Density Matrix Research Articles

Signatures of quantum chaos and fermionization in the incoherent transport of bosonic carriers in the Bose-Hubbard chain.

We analyze the stationary current of Bose particles across the Bose-Hubbard chain connected to a battery, focusing on the effect of interparticle interactions. It is shown that the current magnitude drastically decreases as the strength of interparticle interactions exceeds the critical value which marks the transition to quantum chaos in the Bose-Hubbard Hamiltonian. We found that this transition is well reflected in the nonequilibrium many-body density matrix of the system. Namely, the level-spacing distribution for eigenvalues of the density matrix changes from Poisson to Wigner-Dyson distributions. With the further increase of the interaction strength, the Wigner-Dyson spectrum statistics change back to the Poisson statistics which now marks fermionization of the Bose particles. With respect to the stationary current, this leads to the counter-intuitive dependence of the current magnitude on the particle number.

Atomic-Scale Defects Might Determine the Second Harmonic Generation from Plasmonic Graphene Nanostructures.

In this work, we theoretically investigate the impact of the atomic scale lattice imperfections of graphene nanoflakes on their nonlinear response enhanced by the resonance between an incident electromagnetic field and localized plasmon. As a case study, we address the second harmonic generation from graphene plasmonic nanoantennas of different symmetries with missing carbon atom vacancy defects in the honeycomb lattice. Using the many-body time-dependent density matrix approach, we find that one defect in the nanoflake comprising over five thousand carbon atoms can strongly impact the nonlinear hyperpolarizability and override the symmetry constraints. The effect reported here cannot be captured using the relaxation time approximation within the quantum or classical framework. Results obtained in this work have thus important implications for the design of nonlinear graphene devices.

Dissipation in spin chains using quantized nonequilibrium thermodynamics

We investigate the open dynamics of a chain of interacting spins using the quantized version of the general equation for the nonequilibrium reversible-irreversible coupling equation from classical out-of-equilibrium thermodynamics. We focus on both equilibrium and nonequilibrium scenarios for chains of different sizes. Whereas in the equilibrium case we demonstrate thermal equilibration to the correct many-body Gibbs density matrix, in the nonequilibrium dynamics we show a ballistic-to-diffusive transition in the steady-state energy current and a scaling that is consistent with Fourier's law of heat transfer.

From superradiance to subradiance: exploring the many-body Dicke ladder.

We report a time-resolved study of collective emission in dense ensembles of two-level atoms. We compare, on the same sample, the buildup of superradiance and subradiance from the ensemble when driven by a strong laser. This allows us to measure the dynamics of the population of superradiant and subradiant states as a function of time. In particular, we demonstrate the buildup in time of subradiant states through superradiant dynamics. This illustrates the dynamics of the many-body density matrix of superradiant ensembles of two-level atoms when departing from the ideal conditions of Dicke superradiance, in which symmetry forbids the population of subradiant states.

Dispersion without Many-Body Density Distortion: Assessment on Atoms and Small Molecules.

The “fixed diagonal matrices” (FDM) dispersion formalism [Kooi, D. P.; et al. J. Phys. Chem. Lett.2019, 10, 153730865464] is based on a supramolecular wave function constrained to leave the diagonal of the many-body density matrix of each monomer unchanged, reducing dispersion to a balance between kinetic energy and monomer–monomer interaction. The corresponding variational optimization leads to expressions for the dispersion energy in terms of the ground-state pair densities of the isolated monomers only, providing a framework to build new approximations without the need for polarizabilities or virtual orbitals. Despite the underlying microscopic real space mechanism being incorrect, as in the exact case there is density relaxation, the formalism has been shown to give extremely accurate (or even exact) dispersion coefficients for H and He. The question we answer in this work is how accurate the FDM expressions can be for isotropic and anisotropic C6 dispersion coefficients when monomer pair densities are used from different levels of theory, namely Hartree–Fock, MP2, and CCSD. For closed-shell systems, FDM with CCSD monomer pair densities yield a mean average percent error for isotropic C6 dispersion coefficients of about 7% and a maximum absolute error within 18%, with a similar accuracy for anisotropies. The performance for open-shell systems is less satisfactory, with CCSD pair densities performing sometimes worse than Hartree–Fock or MP2. In the present implementation, the computational cost on top of the monomer’s ground-state calculations is O(N4). The results show little sensitivity to the basis set used in the monomer’s calculations.

Neural-network quantum states at finite temperature

We propose a method to obtain the thermal-equilibrium density matrix of a many-body quantum system using artificial neural networks. The variational function of the many-body density matrix is represented by a convolutional neural network with two input channels. We first prepare an infinite-temperature state, and the temperature is lowered by imaginary-time evolution. We apply this method to the one-dimensional Bose-Hubbard model and compare the results with those obtained by exact diagonalization.

Many-Body Quantum Dynamics by the Reduced Density Matrix Based on Time-Dependent Density-Functional Theory.

We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection perturbation method of Görling and Levy, from which the expansion of the many-body density matrix in powers of the coupling constant λ naturally arises. We then find the reduced density matrix ρ_{λ}(r,r^{'},t), which, by construction, has the λ independent diagonal elements ρ_{λ}(r,r,t)=n(r,t), n(r,t) being the particle density. The off-diagonal elements of ρ_{λ}(r,r^{'},t) contribute importantly to the processes unaccessible via the density, directly or by the use of the known TDDFT functionals. Of those, we consider the momentum-resolved photoemission, doing this to the first order in λ, i.e., on the level of the exact exchange theory. In illustrative calculations of photoemission from the quasi-2D electron gas and isolated atoms, we find quantitatively strong and conceptually far-reaching differences with the independent-particle Fermi's golden rule formula.

Quantifying Early Time Quantum Decoherence Dynamics through Fluctuations

We introduce a general but simple relation between the timescale for quantum coherence loss and the initial fluctuations of operators that couple a quantum system with a surrounding bath. The relation allows the prediction and measurement of early time decoherence dynamics for any open quantum system, through purity, without reconstructing the system's many-body density matrix. It is applied to predict the decoherence time for basic models-the Holstein chain, spin-boson and Caldeira-Legget models-commonly employed to capture electronic, vibrational, and vibronic dynamics in molecules. Such development also offers a practical platform to test the ability of approximate quantum dynamics methods to capture decoherence. In particular, a class of mixed quantum-classical schemes for molecular dynamics where the bath is treated classically, such as Ehrenfest dynamics, are shown to correctly capture short-time decoherence when the initial conditions are sampled from the Wigner distribution. These advances provide a useful platform to develop decoherence times for molecular processes and to test approximate molecular dynamics methods.

Computation of the high temperature Coulomb density matrix in periodic boundary conditions

The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order τ2, where τ is the step size in the imaginary time. Here we present a method for systems with Coulomb interactions in periodic boundary conditions that consistently treats the all interactions with the same level of accuracy. It is shown that this leads to a more accurate high temperature solution of the Bloch equation. The method is applied to many-body simulation and tests for the isolated hydrogen atom and molecule are presented.

Derivation of nonlinear single-particle equations via many-body Lindblad superoperators: A density-matrix approach

A recently proposed Markov approach provides Lindblad-type scattering superoperators, which ensure the physical (positive-definite) character of the many-body density matrix. We apply the mean-field approximation to such a many-body equation, in the presence of one- and two-body scattering mechanisms, and we derive a closed equation of motion for the electronic single-particle density matrix, which turns out to be nonlinear as well as non-Lindblad. We prove that, in spite of its nonlinear and non-Lindblad structure, the mean-field approximation does preserve the positive-definite character of the single-particle density matrix, an essential prerequisite of any reliable kinetic treatment of semiconductor quantum devices. This result is in striking contrast with conventional (non-Lindblad) Markov approaches, where the single-particle mean-field equations can lead to positivity violations and thus to unphysical results. Furthermore, the proposed single-particle formulation is extended to the case of quantum systems with spatial open boundaries, providing a formal derivation of a recently proposed density-matrix treatment based on a Lindblad-like system-reservoir scattering superoperator.

Influence of Superconducting Leads Energy Gap on Electron Transport Through Double Quantum Dot by Markovian Quantum Master Equation Approach

The superconducting reservoir effect on the current carrying transport of a double quantum dot in Markovian regime is investigated. For this purpose, a quantum master equation (QME) at finite temperature is derived for the many-body density matrix of an open quantum system. The dynamics and the steady-state properties of the double quantum dot system for arbitrary bias are studied. We will show that how the populations and coherencies of the system states are affected by superconducting leads. The energy parameter of system contains essentially four contributions due to dots system-electrodes coupling, intra dot coupling, two quantum dots inter coupling and superconducting gap. The coupling effect of each energy contribution is applied to currents and coherencies results. In addition, the effect of energy gap is studied by considering the amplitude and lifetime of coherencies to get more current through the system.

Reduced purities as measures of decoherence in many-electron systems

A hierarchy of measures of decoherence for many-electron systems that is based on the purity and the hierarchy of reduced electronic density matrices is presented. These reduced purities can be used to characterize electronic decoherence in the common case when the many-body electronic density matrix is not known and only reduced information about the electronic subsystem is available. Being defined from reduced electronic quantities, the interpretation of the reduced purities is more intricate than the usual (many-body) purity. This is because the nonidempotency of the r-body reduced electronic density matrix that is the basis of the reduced purity measures can arise due to decoherence or due to electronic correlations. To guide the interpretation, explicit expressions are provided for the one-body and two-body reduced purities for a general electronic state. Using them, the information content and structure of the one-body and two-body reduced purities is established, and limits on the changes that decoherence can induce are elucidated. The practical use of the reduced purities to understand decoherence dynamics in many-electron systems is exemplified through an analysis of the electronic decoherence dynamics in a model molecular system.

Linear response theory of interacting topological insulators

Chiral surface states in topological insulators are robust against interactions, nonmagnetic disorder, and localization, yet topology does not yield protection in transport. This work presents a theory of interacting topological insulators in an external electric field, starting from the quantum Liouville equation for the many-body density matrix. Out of equilibrium, topological insulators acquire a current-induced spin polarization. Electron-electron interactions renormalize the nonequilibrium spin polarization and charge conductivity, and disorder in turn enhances this renormalization by a factor of 2. Topological insulator phenomenology remains intact in the presence of interactions out of equilibrium, and an exact correspondence exists between the mathematical frameworks necessary for the understanding of the interacting and noninteracting problems.

Temperature dependence of exciton-phonon-induced sidebands in arbitrary carbon nanotubes

We present a microscopic approach based on the many-body density matrix formalism for the study of exciton–phonon-induced features in absorption spectra of carbon nanotubes with an arbitrary chiral angle and diameter. The introduction of excitonic wave functions already containing the influence of the Coulomb interaction allows us to focus on the contribution of phonons. We observe the formation of pronounced sidebands on both sides of the zero-phonon line. We study the behaviour of exemplary nanotubes belonging to the two semiconducting and one metallic family with respect to the spectral weight transfer from the zero-phonon line to the exciton–phonon sidebands at different temperatures.

Quantum interference in interacting three-level Rydberg gases: coherent population trapping and electromagnetically induced transparency

In this paper, we consider the effects of strong dipole–dipole interactions on three-level interference phenomena such as coherent population trapping and electromagnetically induced transparency. Experiments are performed on laser cooled rubidium atoms and the results compared to a many-body theory based on either a reduced many-body density matrix expansion or Monte Carlo simulations of many-body rate equations. We show that these approaches permit quantitative predictions of the experimentally observed excitation and transmission spectra. Based on the calculations, we moreover predict a universal scaling of the nonlinear response of cold Rydberg gases.

Ergodicity and efficiency of cross-polarization in NMR of static solids

Cross-polarization transfer is employed in virtually every solid-state NMR experiment to enhance magnetization of low-gamma spins. Theory and experiment is used to assess the magnitude of the final quasistationary magnetization amplitude. The many-body density matrix equation is solved for relatively large (up to N = 14) spin systems without the spin-temperature assumption for the final spin states. Simulations show that about 13% of the thermodynamic limit is still retained within the proton bath. To test this theoretical prediction, a combination of a reverse cross-polarization experiment and multiple contacts is employed to show that the thermodynamic limit of magnetization cannot be transferred from high- to low-gamma nuclei in a single contact. Multiple contacts, however, fully transfer the maximum magnetization. A simple diffusion on a cone model shows that slow dynamics can affect the build up profile for the transferred magnetization.

Coherent Population Trapping with Controlled Interparticle Interactions

We investigate coherent population trapping in a strongly interacting ultracold Rydberg gas. Despite the strong van der Waals interactions and interparticle correlations, we observe the persistence of a resonance with subnatural linewidth at the single-particle resonance frequency as we tune the interaction strength. This narrow resonance cannot be understood within a mean-field description of the strong Rydberg-Rydberg interactions. Instead, a many-body density matrix approach, accounting for the dynamics of interparticle correlations, is shown to reproduce the observed spectral features.

Quantum kinetic Ising models

In this paper, we introduce a quantum generalization of classical kinetic Ising models (KIM), described by a certain class of quantum many-body master equations. Similarly to KIMs with detailed balance that are equivalent to certain Hamiltonian systems, our models reduce to a set of Hamiltonian systems determining the dynamics of the elements of the many-body density matrix. The ground states of these Hamiltonians are well described by the matrix product, or pair entangled projected states. We discuss critical properties of such Hamiltonians, as well as entanglement properties of their low-energy states.

QUASICLASSICAL FOURIER PATH INTEGRAL QUANTUM CORRECTION TERMS TO THE KINETIC ENERGY OF INTERACTING QUANTUM MANY-BODY SYSTEMS

A quasiclassical expression for the kinetic energy of interacting quantum many-body systems is derived from the full quantum expression for the kinetic energy as derived by means of the Fourier path integral representation of the canonical many-body density matrix of such systems. This quasiclassical form of the kinetic energy may be cast in the shape of thermodynamic expectation values w.r.t. to the classical Boltzmann distribution of the many-body system, which involves only the many-body interaction in contrast to the full Fourier path integral quantum distribution, which carries contributions also from the many-body kinetic energy operator. The quasiclassical quantum correction terms to the classical Boltzmann equipartition value are valid when the product of temperature and particle mass is large and then lead to significant technical simplifications and increase of speed of Monte Carlo computations of the quantum kinetic energy. The formal findings are tested numerically in quantum Fourier path integral versus classical Monte Carlo simulations.

Gaussian phase-space representation of fermion dynamics: Beyond the time-dependent Hartree-Fock approximation

A Gaussian operator representation for the many-body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett. 93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this approach the reduced single electron density-matrix elements serve as stochastic variables which satisfy an exact Fokker-Planck equation. The number of variables scales as $\ensuremath{\sim}{N}^{2}$ rather than $\ensuremath{\sim}\text{exp}(N)$ with the basis set size, and the time-dependent Hartree-Fock approximation (TDHF) is recovered in the ``classical'' limit. An approximate closed set of equations of motion for the one- and two-particle reduced density matrices provides a direct generalization of the TDHF.