2,495 research outputs found
Quantum Statistical Calculations and Symplectic Corrector Algorithms
The quantum partition function at finite temperature requires computing the
trace of the imaginary time propagator. For numerical and Monte Carlo
calculations, the propagator is usually split into its kinetic and potential
parts. A higher order splitting will result in a higher order convergent
algorithm. At imaginary time, the kinetic energy propagator is usually the
diffusion Greens function. Since diffusion cannot be simulated backward in
time, the splitting must maintain the positivity of all intermediate time
steps. However, since the trace is invariant under similarity transformations
of the propagator, one can use this freedom to "correct" the split propagator
to higher order. This use of similarity transforms classically give rises to
symplectic corrector algorithms. The split propagator is the symplectic kernel
and the similarity transformation is the corrector. This work proves a
generalization of the Sheng-Suzuki theorem: no positive time step propagators
with only kinetic and potential operators can be corrected beyond second order.
Second order forward propagators can have fourth order traces only with the
inclusion of an additional commutator. We give detailed derivations of four
forward correctable second order propagators and their minimal correctors.Comment: 9 pages, no figure, corrected typos, mostly missing right bracket
Any-order propagation of the nonlinear Schroedinger equation
We derive an exact propagation scheme for nonlinear Schroedinger equations.
This scheme is entirely analogous to the propagation of linear Schroedinger
equations. We accomplish this by defining a special operator whose algebraic
properties ensure the correct propagation. As applications, we provide a simple
proof of a recent conjecture regarding higher-order integrators for the
Gross-Pitaevskii equation, extend it to multi-component equations, and to a new
class of integrators.Comment: 10 pages, no figures, submitted to Phys. Rev.
Finite-size effects on the Hamiltonian dynamics of the XY-model
The dynamical properties of the finite-size magnetization M in the critical
region T<T_{KTB} of the planar rotor model on a L x L square lattice are
analyzed by means of microcanonical simulations . The behavior of the q=0
structure factor at high frequencies is consistent with field-theoretical
results, but new additional features occur at lower frequencies. The motion of
M determines a region of spectral lines and the presence of a central peak,
which we attribute to phase diffusion. Near T_{KTB} the diffusion constant
scales with system size as D ~ L^{-1.6(3)}.Comment: To be published in Europhysics Letter
Principal Component Analysis with Noisy and/or Missing Data
We present a method for performing Principal Component Analysis (PCA) on
noisy datasets with missing values. Estimates of the measurement error are used
to weight the input data such that compared to classic PCA, the resulting
eigenvectors are more sensitive to the true underlying signal variations rather
than being pulled by heteroskedastic measurement noise. Missing data is simply
the limiting case of weight=0. The underlying algorithm is a noise weighted
Expectation Maximization (EM) PCA, which has additional benefits of
implementation speed and flexibility for smoothing eigenvectors to reduce the
noise contribution. We present applications of this method on simulated data
and QSO spectra from the Sloan Digital Sky Survey.Comment: Accepted for publication in PASP; v2 with minor updates, mostly to
bibliograph
The Complete Characterization of Fourth-Order Symplectic Integrators with Extended-Linear Coefficients
The structure of symplectic integrators up to fourth-order can be completely
and analytical understood when the factorization (split) coefficents are
related linearly but with a uniform nonlinear proportional factor. The analytic
form of these {\it extended-linear} symplectic integrators greatly simplified
proofs of their general properties and allowed easy construction of both
forward and non-forward fourth-order algorithms with arbitrary number of
operators. Most fourth-order forward integrators can now be derived
analytically from this extended-linear formulation without the use of symbolic
algebra.Comment: 12 pages, 2 figures, submitted to Phys. Rev. E, corrected typo
Quantum corrections from a path integral over reparametrizations
We study the path integral over reparametrizations that has been proposed as
an ansatz for the Wilson loops in the large- QCD and reproduces the area law
in the classical limit of large loops. We show that a semiclassical expansion
for a rectangular loop captures the L\"uscher term associated with
dimensions and propose a modification of the ansatz which reproduces the
L\"uscher term in other dimensions, which is observed in lattice QCD. We repeat
the calculation for an outstretched ellipse advocating the emergence of an
analog of the L\"uscher term and verify this result by a direct computation of
the determinant of the Laplace operator and the conformal anomaly
A simulation study of energy transport in the Hamiltonian XY-model
The transport properties of the planar rotator model on a square lattice are
analyzed by means of microcanonical and non--equilibrium simulations. Well
below the Kosterlitz--Thouless--Berezinskii transition temperature, both
approaches consistently indicate that the energy current autocorrelation
displays a long--time tail decaying as t^{-1}. This yields a thermal
conductivity coefficient which diverges logarithmically with the lattice size.
Conversely, conductivity is found to be finite in the high--temperature
disordered phase. Simulations close to the transition temperature are insted
limited by slow convergence that is presumably due to the slow kinetics of
vortex pairs.Comment: Submitted to Journal of Statistical Mechanics: theory and experimen
Interaction of Nonlinear Schr\"odinger Solitons with an External Potential
Employing a particularly suitable higher order symplectic integration
algorithm, we integrate the 1- nonlinear Schr\"odinger equation numerically
for solitons moving in external potentials. In particular, we study the
scattering off an interface separating two regions of constant potential. We
find that the soliton can break up into two solitons, eventually accompanied by
radiation of non-solitary waves. Reflection coefficients and inelasticities are
computed as functions of the height of the potential step and of its steepness.Comment: 14 pages, uuencoded PS-file including 10 figure
On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems
A consequent approach is proposed to construct symplectic force-gradient
algorithms of arbitrarily high orders in the time step for precise integration
of motion in classical and quantum mechanics simulations. Within this approach
the basic algorithms are first derived up to the eighth order by direct
decompositions of exponential propagators and further collected using an
advanced composition scheme to obtain the algorithms of higher orders. Contrary
to the scheme by Chin and Kidwell [Phys. Rev. E 62, 8746 (2000)], where
high-order algorithms are introduced by standard iterations of a force-gradient
integrator of order four, the present method allows to reduce the total number
of expensive force and its gradient evaluations to a minimum. At the same time,
the precision of the integration increases significantly, especially with
increasing the order of the generated schemes. The algorithms are tested in
molecular dynamics and celestial mechanics simulations. It is shown, in
particular, that the efficiency of the new fourth-order-based algorithms is
better approximately in factors 5 to 1000 for orders 4 to 12, respectively. The
results corresponding to sixth- and eighth-order-based composition schemes are
also presented up to the sixteenth order. For orders 14 and 16, such highly
precise schemes, at considerably smaller computational costs, allow to reduce
unphysical deviations in the total energy up in 100 000 times with respect to
those of the standard fourth-order-based iteration approach.Comment: 23 pages, 2 figures; submitted to Phys. Rev.
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