3,438 research outputs found

    Computational Study of the Structure and Thermodynamic Properties of Ammonium Chloride Clusters Using a Parallel J-Walking Approach

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    The thermodynamic and structural properties of (NH4_4Cl)n_n clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations are then used to compute the constant-volume heat capacity for each cluster size over a wide temperature range. To carry out these simulations a new parallel algorithm is developed using the Parallel Virtual Machine (PVM) software package. Features of the cluster potential energy surfaces, such as energy differences among isomers and rotational barriers of the ammonium ions, are found to play important roles in determining the shape of the heat capacity curves.Comment: Journal of Chemical Physics, accepted for publicatio

    Limitation of entanglement due to spatial qubit separation

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    We consider spatially separated qubits coupled to a thermal bosonic field that causes pure dephasing. Our focus is on the entanglement of two Bell states which for vanishing separation are known as robust and fragile entangled states. The reduced two-qubit dynamics is solved exactly and explicitly. Our results allow us to gain information about the robustness of two-qubit decoherence-free subspaces with respect to physical parameters such as temperature, qubit-bath coupling strength and spatial separation of the qubits. Moreover, we clarify the relation between single-qubit coherence and two-qubit entanglement and identify parameter regimes in which the terms robust and fragile are no longer appropriate.Comment: 7 pages, 3 figures; revised version, accepted for publication in Europhys. Let

    Wavelet Formulation of Path Integral Monte Carlo

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    A wavelet formulation of path integral Monte Carlo (PIMC)is constructed. Comparison with Fourier path integral Monte Carlo is presented using simple one-dimensional examples. Wavelet path integral Monte Carlo exhibits a few advantages over previous methods for PIMC. The efficiency of the current method is at least comparable to other techniques

    Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters

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    Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of temperature are calculated by using the classical and path integral Monte Carlo methods combined with the parallel tempering technique. A modification in the phase change phenomena from the presence of impurity atoms and quantum effects is investigated.Comment: 14 pages, 13 figures. submitted to J. Chem. Phy

    Comparison of ERBS orbit determination accuracy using batch least-squares and sequential methods

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    The Flight Dynamics Div. (FDD) at NASA-Goddard commissioned a study to develop the Real Time Orbit Determination/Enhanced (RTOD/E) system as a prototype system for sequential orbit determination of spacecraft on a DOS based personal computer (PC). An overview is presented of RTOD/E capabilities and the results are presented of a study to compare the orbit determination accuracy for a Tracking and Data Relay Satellite System (TDRSS) user spacecraft obtained using RTOS/E on a PC with the accuracy of an established batch least squares system, the Goddard Trajectory Determination System (GTDS), operating on a mainframe computer. RTOD/E was used to perform sequential orbit determination for the Earth Radiation Budget Satellite (ERBS), and the Goddard Trajectory Determination System (GTDS) was used to perform the batch least squares orbit determination. The estimated ERBS ephemerides were obtained for the Aug. 16 to 22, 1989, timeframe, during which intensive TDRSS tracking data for ERBS were available. Independent assessments were made to examine the consistencies of results obtained by the batch and sequential methods. Comparisons were made between the forward filtered RTOD/E orbit solutions and definitive GTDS orbit solutions for ERBS; the solution differences were less than 40 meters after the filter had reached steady state

    A j-Walking Algorithm for Microcanonical Simulations: Applications to Lennard-Jones Clusters

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    The j-walking method, previously developed to solve quasiergodicity problems in canonical simulations, is extended to simulations in the microcanonical ensemble. The implementation of the method in the microcanonical ensemble parallels that in the canonical case. Applications are presented in the microcanonical ensemble to cluster melting phenomena for Lennard-Jones clusters containing 7 and 13 particles. Significant difficulties are encountered in achieving ergodicity when Metropolis Monte Carlo methods are applied to these systems, and the difficulties are removed by the j-walking method

    Anomalous Spin Dynamics of Hubbard Model on Honeycomb Lattices

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    In this paper, the honeycomb Hubbard model in optical lattices is investigated using O(3) non-linear sigma model. A possible quantum non-magnetic insulator in a narrow parameter region is found near the metal-insulator transition. We study the corresponding dynamics of magnetic properties, and find that the narrow region could be widened by hole doping.Comment: 9 pages, 12 figure

    Precise Measurement of Magnetic Field Gradients from Free Spin Precession Signals of 3^{3}He and 129^{129}Xe Magnetometers

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    We report on precise measurements of magnetic field gradients extracted from transverse relaxation rates of precessing spin samples. The experimental approach is based on the free precession of gaseous, nuclear spin polarized 3^3He and 129^{129}Xe atoms in a spherical cell inside a magnetic guiding field of about 400 nT using LTC_C SQUIDs as low-noise magnetic flux detectors. The transverse relaxation rates of both spin species are simultaneously monitored as magnetic field gradients are varied. For transverse relaxation times reaching 100 h, the residual longitudinal field gradient across the spin sample could be deduced to be∣∇⃗Bz∣=(5.6±0.4)|\vec{\nabla}B_z|=(5.6 \pm 0.4) pT/cm. The method takes advantage of the high signal-to-noise ratio with which the decaying spin precession signal can be monitored that finally leads to the exceptional accuracy to determine magnetic field gradients at the sub pT/cm scale

    Phase changes in 38 atom Lennard-Jones clusters; 1, A parallel tempering study in the canonical ensemble

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    The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to equilibrium between the global minimum structure and the icosahedral basin of structures. This region of temperatures occurs below the melting peak of the heat capacity and is accompanied by a peak in the derivative of the heat capacity with temperature. Parallel tempering is shown to introduce correlations between results at different temperatures. A discussion is given that compares parallel tempering with other related approaches that ensure ergodic simulations
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