Non-Markovian relaxation in an open quantum system

Non-Markovian dynamics in open quantum systems is characterized by a time-non-locality in the equation of motion valid for the reduced density operator. An expansion of this density matrix equation with respect to Laguerre polynomials is used to tackle the time-non-locality. The applicability and the numerical limitations of the method are discussed in detail. In order to illuminate the characteristics of non-Markovian dynamics the reference example is studied of a single quantum degree of freedom moving in a harmonic potential and being embedded in a heat bath. If interpreted as the photoinduced dynamics of nuclear motion in polyatomic molecules we can suggest two clear signatures of non-Markovian dynamics observable in ultrafast optical experiments, firstly a pronounced and somewhat irregular oscillatory behavior of the vibrational level populations, and secondly a separation of the vibrational wavepacket into a double-structure. Received 12 April 2000 and Received in final form 2 September 2000     

The different effect of electron-electron interaction on the spectrum of atoms and quantum dots

Though atoms and quantum dots typically contain a comparable number of electrons, the number of discrete levels resolved in spectroscopy experiments is very different for the two systems. In atoms, hundreds of levels are observed while in quantum dots that number is usually smaller than 10. In the present work, this difference is traced to the different confining potentials in these systems. In atoms, the soft confining potential leads to large spatial extent of the excited electron's wave function and hence to weak Coulomb interaction with the rest of the atomic electrons. The resulting level broadening is smaller than the single particle level spacing and decreases as the excitation energy is increased. In quantum dots, on the other hand, the sharp confining potential results in electron-electron scattering rates that grow rapidly with energy and fairly quickly exceed the approximately constant single particle level spacing. The number of discrete levels in quantum dots is hence limited by electron-electron interaction, whose effect is negligible in atoms. Received 3 April 2000 and Received in final form 7 August 2000     

Buffer-gas effect on the rotovibrational line intensity distribution: Analysis of possible mechanisms

Line intensities A_m () of the HF fundamental band (T=293 K) are found to decrease linearly with the buffer-gas (Xe) density (-16 Amagat). The obtained slopes of the A _m (d)/ A _m (0) vs. plots are maximum at | m | =1 () and rapidly drop with |m|. Many possible mechanisms are considered; the most effective one appears to be the HF-Xe bimer formation, with the equilibrium constant strongly depending on the rotational quantum number. The rigid-rotator approximation used gives the density derivatives considerably smaller than the measured ones. The disbalance may be lessened for vibrating rotators by allowance for the interband intensity transfer induced by the vibrational modulation of short-range forces. Received 17 January 2000     

Variational calculation of some S-states of Coulomb three-body systems

A generalized Hylleraas-type basis set with three nonlinear parameters is proposed to study three-body systems interacting via coulomb forces within the framework of non-relativistic quantum mechanics. This basis set improves the rate of convergence with respect to previous ones, specially for non-symmetric systems and excited states of two electron atoms. Accurate binding energies and other properties for S-states of helium-like ions, muonic molecules and the positronium negative ion are reported. Received 21 July 2000 and Received in final form 4 October 2000     

Selective preparation of ground state wave-packets: a theoretical analysis of femtosecond pump-dump-probe experiments on the potassium dimer

We present simulations on pump-dump-probe experiments performed on the potassium dimer. The interaction of two time-delayed laser pulses prepares vibrational wave packets in the electronic ground state. The quantum calculations reveal to what extent it is possible to prepare a ground state superposition of states with high versus low vibrational quantum numbers by changing the pump-dump delay time. It is shown that transient signals may exhibit interference effects which are due to characteristics of ground state wave-packets composed of two components showing different vibrational dynamics. In this way the signals are able to yield information about vibrational overtone motion. Received 27 September 2000 and Received in final form 21 November 2000     

The influence of the dynamics of ionic multiplets onto electronic transport properties of heavy-fermion systems: a semi-phenomenological approach

We present calculations of the electronic transport properties of heavy-fermion systems within a semi-phenomenological approach to the dynamical mean field theory. In this approach the dynamics of the Hund's rules 4f (5f )-ionic multiplet split in a crystalline environment is taken into account. Within the scope of this calculation we use the linear response theory to reproduce qualitative features of the temperature-dependent resistivity and hall conductivity, the magneto-resistivity and the thermoelectric power typical for heavy-fermion systems. The model calculations are directly compared with experimental results on CeCu ₂ Si ₂. Received 30 June 2000 and Received in final form 15 December 2000     

Aging and non-linear glassy dynamics in a mean field model

The mean field approach of glassy dynamics successfully describes systems which are out-of-equilibrium in their low temperature phase. In some cases an aging behaviour is found, with no stationary regime ever reached. In the presence of dissipative forces however, the dynamics is indeed stationary, but still out-of-equilibrium, as inferred by a significant violation of the fluctuation dissipation theorem. The mean field dynamics of a particle in a random but short-range correlated environment, offers the opportunity of observing both the aging and driven stationary regimes. Using a geometrical approach previously introduced by the author, we study here the relation between these two situations, in the pure relaxational limit, i.e. the zero temperature case. In the stationary regime, the velocity (v)-force (F) characteristics is a power law v∼F ⁴, while the characteristic times scale like powers of v, in agreement with an early proposal by Horner. The cross-over between the aging, linear-response regime and the non-linear stationary regime is smooth, and we propose a parametrization of the correlation functions valid in both cases, by means of an “effective time”. We conclude that aging and non-linear response are dual manifestations of a single out-of-equilibrium state, which might be a generic situation. Received 7 May 2000 and Received in final form 22 August 2000     

The Kondo effect in periodic narrow-band systems

The Kondo divergences owing to interaction of current carriers with local moments in highly correlated electron systems are considered within the Hubbard and s-d exchange models with infinitely strong on-site interaction, the many-electron Hubbard representation being used. The picture of density of states containing a peak at the Fermi level is obtained. Various forms of the self-consistent approximation are used. The problem of the violation of analytical properties of the Green's function is discussed. Smearing of the “Kondo” peak owing to spin dynamics and finite temperatures is investigated. Received 25 November 1999 and Received in final form 31 January 2000     

Dichromatic squeezing generation

We propose a novel scheme for the joint generation of two squeezed beams at arbitrary frequencies ω ₁ and ω ₂. The scheme consists of two successive steps, both involving nonlinear interactions in χ⁽²⁾ crystals. The dynamics of the setup is analyzed both quantum mechanically and classically within the parametric approximation. An experimental implementation involving the fundamental and the harmonics of a Nd:YAG laser pulse, and β-BaB ₂ O ₄ nonlinear crystals is suggested. Received 17 May 2000 and Received in final form 9 October 2000     

Structure and elastic properties of a nematic liquid crystal: A theoretical treatment and molecular dynamics simulation

The Frank elasticity constants which describe splay (K ₁), twist (K ₂), and bend (K ₃) distortion modes are investigated for 4-n-pentyl-4'-cyanobiphenyl (5CB) in the nematic liquid crystal. The calculations rest on statistical-mechanical approaches where the absolute values of K _i (i=1,2,3) are dependent on the direct correlation function (DCF) of the corresponding nematic state. The DCF was determined using the pair correlation function by solving the Ornstein-Zernike equation. The pair correlation function, in turn, was obtained from molecular dynamics (MD) trajectory. Three different approaches for calculations of the elasticity constants were employed based on different level of approximation about the orientational order and molecular correlations. The best agreement with experimental values of elasticity constants was obtained in a model where the full orientational distribution function was used. In addition we have investigated the approximation about spherical distribution of the intermolecular vectors in the nematic phase, often used in derivation of various mean-field theories and employed here for the construction of the DCF. We found that this assumption is not strictly valid, in particular a strong deviation from the isotropic distribution is observed for short intermolecular distances. Received 22 March 2000 and Received in final form 9 June 2000     

Exact Bures probabilities that two quantum bits are classically correlated

In previous studies, we have explored the ansatz that the volume elements of the Bures metrics over quantum systems might serve as prior distributions, in analogy with the (classical) Bayesian role of the volume elements (“Jeffreys' priors”) of Fisher information metrics. Continuing this work, we obtain exact Bures prior probabilities that the members of certain low-dimensional subsets of the fifteen-dimensional convex set of density matrices are separable or classically correlated. The main analytical tools employed are symbolic integration and a formula of Dittmann (J. Phys. A 32, 2663 (1999)) for Bures metric tensors. This study complements an earlier one (J. Phys. A 32, 5261 (1999)) in which numerical (randomization) - but not integration - methods were used to estimate Bures separability probabilities for unrestricted and density matrices. The exact values adduced here for pairs of quantum bits (qubits), typically, well exceed the estimate () there, but this disparity may be attributable to our focus on special low-dimensional subsets. Quite remarkably, for the q= 1 and states inferred using the principle of maximum nonadditive (Tsallis) entropy, the Bures probabilities of separability are both equal to . For the Werner qubit-qutrit and qutrit-qutrit states, the probabilities are vanishingly small, while in the qubit-qubit case it is . Received 10 December 1999 and Received in final form 24 February 2000     

On the origin of biquadratic exchange in spin 1 chains

One-dimensional spin 1 systems may have a rich phase diagram including Haldane gap and dimerized phases if the usually very small biquadratic exchange becomes significant. We show that this unlikely condition may be fulfilled in electron systems with quasi-degenerate orbitals. This mechanism may have been experimentally realized in the spin 1 chain LiVGe₂O₆. The implications for the exploration of the physics and quantum chemistry of spin 1 chains are discussed. Received 4 January 2000     

Finite-size-scaling analyses of the chiral ordert in the Josephson-junction ladder with half a flux quantum per plaquette

Chiral order of the Josephson-junction ladder with half a flux quantum per plaquette is studied by means of the exact diagonalization method. We consider an extreme quantum limit where each superconductor grain (order parameter) is represented by S=1/2 spin. So far, the semi-classical case, where each spin reduces to a plane rotator, has been considered extensively. We found that in the case of S=1/2, owing to the strong quantum fluctuations, the chiral (vortex lattice) order becomes dissolved except in a region, where attractive intrachain and, to our surprise, repulsive interchain interactions both exist. On the contrary, for considerably wide range of parameters, the superconductor (XY) order is kept critical. The present results are regarded as a demonstration of the critical phase accompanying chiral-symmetry breaking predicted for frustrated XXZ chain field-theoretically. Received 20 February 2000     

Use of harmonic inversion techniques in the periodic orbit quantization of integrable systems

Harmonic inversion has already been proven to be a powerful tool for the analysis of quantum spectra and the periodic orbit orbit quantization of chaotic systems. The harmonic inversion technique circumvents the convergence problems of the periodic orbit sum and the uncertainty principle of the usual Fourier analysis, thus yielding results of high resolution and high precision. Based on the close analogy between periodic orbit trace formulae for regular and chaotic systems the technique is generalized in this paper for the semiclassical quantization of integrable systems. Thus, harmonic inversion is shown to be a universal tool which can be applied to a wide range of physical systems. The method is further generalized in two directions: firstly, the periodic orbit quantization will be extended to include higher order corrections to the periodic orbit sum. Secondly, the use of cross-correlated periodic orbit sums allows us to significantly reduce the required number of orbits for semiclassical quantization, i.e., to improve the efficiency of the semiclassical method. As a representative of regular systems, we choose the circle billiard, whose periodic orbits and quantum eigenvalues can easily be obtained. Received 24 February 2000 and Received in final form 22 May 2000     

Bayesian reconstruction of approximately periodic potentials for quantum systems at finite temperature

The paper discusses the reconstruction of potentials for quantum systems at finite temperatures from observational data. A nonparametric approach is developed, based on the framework of Bayesian statistics, to solve such inverse problems. Besides the specific model of quantum statistics giving the probability of observational data, a Bayesian approach is essentially based on a priori information available for the potential. Different possibilities to implement a priori information are discussed in detail, including hyperparameters, hyperfields, and non-Gaussian auxiliary fields. Special emphasis is put on the reconstruction of potentials with approximate periodicity. Such potentials might for example correspond to periodic surfaces modified by point defects and observed by atomic force microscopy. The feasibility of the approach is demonstrated for a numerical model. Received 29 May 2000 and Received in final form 16 August 2000     

Velocity measurement of a settling sphere

We study experimentally the motion of a solid sphere settling under gravity in a fluid at rest. The particle velocity is measured with a new acoustic method. Variations of the sphere size and density allow measurements at Reynolds numbers, based on limit velocity, between 40 and 7 000. At all Reynolds numbers, our observations are consistent with the presence of a memory-dependent force acting on the particle. At short times it has a t ^-1/2 behaviour as predicted by the unsteady Stokes equations and as observed in numerical simulations. At long times, the decay of the memory (Basset) force is better fitted by an exponential behaviour. Comparison of the dynamics of spheres of different densities for the same Reynolds number show that the density is an important control parameter. Light spheres show transitory oscillations at Re∼ 400, but reach a constant limit speed. Received 12 April 2000 and Received in final form 13 July 2000     

A simple atomistic model for the simulation of the gel phase of lipid bilayers

In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive Molecular Dynamics simulations, in the (NVE) micro-canonical ensemble, of two systems of different sizes ( 2×32 and 2×256 molecules), over a fairly large set of temperatures and densities, using parallel platforms and more standard serial computers. Depending on the dimension of the system, the dynamics was followed for physical times that go from few hundred picoseconds for the largest system to 5-10 nanoseconds for the smallest one. We find that the bilayer remains stable even in the absence of water and neglecting Coulomb interactions in the whole range of temperatures and densities we have investigated. The extension of the region of physical parameters that we have explored has allowed us to study significant points in the phase diagram of the bilayer and to expose marked structural changes as density and temperature are varied, which are interpreted as the system passing from a crystal to a gel phase. Received 6 July 2000 and Received in final form 28 December 2000     

Coulomb repulsion versus Hubbard repulsion in a disordered chain

We study the difference between on site Hubbard and long range Coulomb repulsions for two interacting particles in a disordered chain. The system size L (in units of the lattice spacing) is of the order of the one particle localization length and the energies are taken near the band center. In the two cases, the limits of weak and strong interactions are characterized by uncorrelated energy levels and are separated by a crossover regime where the states are more extended and the spectra more rigid. U denoting the interaction strength and t the kinetic energy scale, the crossovers take place for interaction energy to kinetic energy ratios U/t and U/(2tL) of order one, for Hubbard and Coulomb repulsions respectively. While Hubbard repulsion can only yield weak critical chaos with intermediate spectral statistics, Coulomb repulsion can drive the two particle system to quantum chaos with Wigner-Dyson spectral statistics. The interaction matrix elements are studied to explain this difference. Received 21 March 2000 and Received in final form 5 February 2001