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It is shown that by fitting a Markovian quantum master equation to the numerical solution of the time-dependent Schrödinger equation of a system of two spin-1/2 particles interacting with a bath of up to 34 spin-1/2 particles, the former can describe the dynamics of the two-spin system rather well. The fitting procedure that yields this Markovian quantum master equation accounts for all non-Markovian effects in as much the general structure of this equation allows and yields a description that is incompatible with the Lindblad equation. [ABSTRACT FROM AUTHOR]

Data of the numerical solution of the time-dependent Schrödinger equation of a system containing one spin-1/2 particle interacting with a bath of up to 32 spin-1/2 particles is used to construct a Markovian quantum master equation describing the dynamics of the system spin. The procedure of obtaining this quantum master equation, which takes the form of a Bloch equation with time-independent coefficients, accounts for all non-Markovian effects inasmuch the general structure of the quantum master equation allows. Our simulation results show that, with a few rather exotic exceptions, the Bloch-type equation with time-independent coefficients provides a simple and accurate description of the dynamics of a spin-1/2 particle in contact with a thermal bath. A calculation of the coefficients that appear in the Redfield master equation in the Markovian limit shows that this perturbatively derived equation quantitatively differs from the numerically estimated Markovian master equation, the results of which agree very well with the solution of the time-dependent Schrödinger equation. [ABSTRACT FROM AUTHOR]

We study the real-time and real-space dynamics of charge in the one-dimensional Hubbard model in the limit of high temperatures. To this end, we prepare pure initial states with sharply peaked density profiles and calculate the time evolution of these nonequilibrium states, by using numerical forward-propagation approaches to chains as long as 20 sites. For a class of typical states, we find excellent agreement with linear-response theory and unveil the existence of remarkably clean charge diffusion in the regime of strong particle-particle interactions. We additionally demonstrate that, in the half-filling sector, this diffusive behavior does not depend on certain details of our initial conditions, i.e., it occurs for five different realizations with random and nonrandom internal degrees of freedom, single and double occupation of the central site, and displacement of spin-up and spin-down particles. [ABSTRACT FROM AUTHOR]

Since the first suggestion of the Jarzynski equality many derivations of this equality have been presented in both the classical and the quantum context. While the approaches and settings differ greatly from one another, they all appear to rely on the condition that the initial state is a thermal Gibbs state. Here, we present an investigation of work distributions in driven isolated quantum systems, starting from pure states that are close to energy eigenstates of the initial Hamiltonian. We find that, for the nonintegrable quantum ladder studied, the Jarzynski equality is fulfilled to a good accuracy. [ABSTRACT FROM AUTHOR]

We study the charge conductivity of the one-dimensional repulsive Hubbard model at finite temperature using the method of dynamical quantum typicality, focusing at half filling. This numerical approach allows us to obtain current autocorrelation functions from systems with as many as 18 sites, way beyond the range of standard exact diagonalization. Our data clearly suggest that the charge Drude weight vanishes with a power law as a function of system size. The low-frequency dependence of the conductivity is consistent with a finite dc value and thus with diffusion, despite large finite-size effects. Furthermore, we consider the mass-imbalanced Hubbard model for which the charge Drude weight decays exponentially with system size, as expected for a nonintegrable model. We analyze the conductivity and diffusion constant as a function of the mass imbalance and we observe that the conductivity of the lighter component decreases exponentially fast with the mass-imbalance ratio. While in the extreme limit of immobile heavy particles, the Falicov-Kimball model, there is an effective Anderson-localization mechanism leading to a vanishing conductivity of the lighter species, we resolve finite conductivities for an inverse mass ratio of η≳0.25. [ABSTRACT FROM AUTHOR]

We study the dynamics of spin currents in the spin-1/2 XX ladder at finite temperature. Within linear response theory, we numerically calculate autocorrelation functions for quantum systems larger than what is accessible with exact diagonalization using the concept of dynamical quantum typicality. While the spin Drude weight vanishes exponentially quickly with increasing system size, we show that this model realizes standard diffusive dynamics. Moreover, we unveil the existence of three qualitatively different dependencies of the spin-diffusion coefficient on the rung-coupling strength, resulting from a crossover from exponential to Gaussian dissipation as the rung coupling increases, in agreement with analytical predictions. We further discuss the implications of our results for experiments with cold atomic gases. [ABSTRACT FROM AUTHOR]

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intramolecular magnetic properties have been studied by means of first-principles density functional based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA + U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii- Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing one to work with as large a Hilbert space dimension as 108 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra. [ABSTRACT FROM AUTHOR]

The real-time broadening of density profiles starting from nonequilibrium states is at the center of transport in condensed-matter systems and dynamics in ultracold atomic gases. Initial profiles close to equilibrium are expected to evolve according to the linear response, e.g., as given by the current correlator evaluated exactly at equilibrium. Significantly off equilibrium, the linear response is expected to break down and even a description in terms of canonical ensembles is questionable. We unveil that single pure states with density profiles of maximum amplitude yield a broadening in perfect agreement with the linear response, if the structure of these states involves randomness in terms of decoherent off-diagonal density-matrix elements. While these states allow for spin diffusion in the XXZ spin-1/2 chain at large exchange anisotropies, coherences yield entirely different behavior. [ABSTRACT FROM AUTHOR]

Given a quantum many-body system and the expectation-value dynamics of some operator, we study how this reference dynamics is altered due to a perturbation of the system's Hamiltonian. Based on projection operator techniques, we unveil that if the perturbation exhibits a random-matrix structure in the eigenbasis of the unperturbed Hamiltonian, then this perturbation effectively leads to an exponential damping of the original dynamics. Employing a combination of dynamical quantum typicality and numerical linked cluster expansions, we demonstrate that our theoretical findings for random matrices can, in some cases, be relevant for the dynamics of realistic quantum many-body models as well. Specifically, we study the decay of current autocorrelation functions in spin-1/2 ladder systems, where the rungs of the ladder are treated as a perturbation to the otherwise uncoupled legs. We find a convincing agreement between the exact dynamics and the lowest-order prediction over a wide range of interchain couplings.

A key feature of nonequilibrium thermodynamics is the Markovian, deterministic relaxation of coarse observables such as, for example, the temperature difference between two macroscopic objects which evolves independently of almost all details of the initial state. We demonstrate that the unitary dynamics for moderately sized spin-1/2 systems may yield the same type of relaxation dynamics for a given magnetization difference. This observation might contribute to the understanding of the emergence of thermodynamics within closed quantum systems.

We present a simple, efficient procedure to compute the spontaneous-emission rate from short-time finite-difference time-domain (FDTD) data of the electromagnetic field energy in microcavities of arbitrary geometry. As an illustration, we apply this procedure to two-dimensional photonic crystals. For comparison, we calculate the local radiative density of states employing an unconditionally stable FDTD method, that is without solving the eigenvalue problem and integrating over the (first) Brillouin zone. We demonstrate that both methods yield the same predictions about the enhancement or suppression of the spontaneous-emission rate by photonic crystals.

We numerically investigate decoherence of a two-spin system (central system) by a bath of many spins 1/2. By carefully adjusting parameters, the dynamical regime of the bath has been varied from quantum chaos to regular, while all other dynamical characteristics have been kept practically intact. We explicitly demonstrate that for a many-body quantum bath, the onset of quantum chaos leads to significantly faster and stronger decoherence compared to an equivalent non-chaotic bath. Moreover, the non-diagonal elements of the system's density matrix, the linear entropy, and the fidelity of the central system decay differently for chaotic and non-chaotic baths. Therefore, knowledge of the basic parameters of the bath (strength of the system-bath interaction, and the bath's spectral density of states) is not always sufficient, and much finer details of the bath's dynamics can strongly affect the decoherence process.

We study numerically the damping of quantum oscillations and the dynamics of the density matrix in model many-spin systems decohered by a spin bath. We show that oscillations of some density matrix elements can persist with considerable amplitude long after other elements, along with the entropy, have come close to saturation, i.e., when the system has been decohered almost completely. The oscillations exhibit very slow decay, and may be observable in experiments.

We present a one-step algorithm to solve the time-dependent Maxwell equations for systems with spatially varying permittivity and permeability. We compare the results of this algorithm with those obtained from the Yee algorithm and from unconditionally stable algorithms. We demonstrate that for a range of applications the one-step algorithm may be orders of magnitude more efficient than multiple time-step, finite-difference time-domain algorithms. We discuss both the virtues and limitations of this one-step approach.

We demonstrate that the Chebyshev expansion method is a very efficient numerical tool for studying spin-bath decoherence of quantum systems. We consider two typical problems arising in studying decoherence of quantum systems consisting of a few coupled spins: (i) determining the pointer states of the system and (ii) determining the temporal decay of quantum oscillations. As our results demonstrate, for determining the pointer states, the Chebyshev-based scheme is at least a factor of 8 faster than existing algorithms based on the Suzuki-Trotter decomposition. For problems of the second type, the Chebyshev-based approach is 3-4 times faster than the Suzuki-Trotter-based schemes. This conclusion holds qualitatively for a wide spectrum of systems, with different spin baths and different Hamiltonians.

For the recently introduced algorithms to solve the time-dependent Maxwell equations [J. S. Kole, M. T. Figge, and H. De Raedt, Phys. Rev. E 64, 066705 (2001)], we construct a variable grid implementation and an improved spatial discretization implementation that preserve the exceptional property of the algorithms to be unconditionally stable by construction. We find that the performance and accuracy of the corresponding algorithms are significant and illustrate their practical relevance by simulating various physical model systems.

Based on the Suzuki product-formula approach, we construct a family of unconditionally stable algorithms to solve the time-dependent Maxwell equations. We describe a practical implementation of these algorithms for one-, two-, and three-dimensional systems with spatially varying permittivity and permeability. The salient features of the algorithms are illustrated by computing selected eigenmodes and the full density of states of one-, two-, and three-dimensional models and by simulating the propagation of light in slabs of photonic band-gap materials.

Starting from an exact lower bound on the imaginary-time propagator, we present a path-integral quantum Monte Carlo method that can handle singular attractive potentials. We illustrate the basic ideas of this quantum Monte Carlo algorithm by simulating the ground state of hydrogen and helium.

Morphological image analysis is applied to the time evolution of the probability distribution of a quantum particle moving in two- and three-dimensional billiards. It is shown that the time-averaged Euler characteristic of the probability distribution provides a well defined quantity to distinguish between classically integrable and nonintegrable billiards. In three dimensions the time-averaged mean breadth of the probability distribution may also be used for this purpose.