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The generalized hybrid Monte Carlo (GHMC) method combines Metropolis corrected constant energy simulations with a partial random refreshment step in the particle momenta. The standard detailed balance condition requires that momenta are negated upon rejection of a molecular dynamics proposal step. The implication is a trajectory reversal upon rejection, which is undesirable when interpreting GHMC as thermostated molecular dynamics. We show that a modified detailed balance condition can be used to implement GHMC without momentum flips. The same modification can be applied to the generalized shadow hybrid Monte Carlo (GSHMC) method. Numerical results indicate that GHMC/GSHMC implementations with momentum flip display a favorable behavior in terms of sampling efficiency, i.e., the traditional GHMC/GSHMC implementations with momentum flip got the advantage of a higher acceptance rate and faster decorrelation of Monte Carlo samples. The difference is more pronounced for GHMC. We also numerically investigate the behavior of the GHMC method as a Langevin-type thermostat. We find that the GHMC method without momentum flip interferes less with the underlying stochastic molecular dynamics in terms of autocorrelation functions and it to be preferred over the GHMC method with momentum flip. The same finding applies to GSHMC.
We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nose-Hoover constant temperature formulation and the generalized hybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methods only the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.
In this paper we present a method to recover symmetric and non-symmetric potential functions of inverse Sturm- Liouville problems from the knowledge of eigenvalues. The linear multistep method coupled with suitable boundary conditions known as boundary value method (BVM) is the main tool to approximate the eigenvalues in each iteration step of the used Newton method. The BVM was extended to work for Neumann-Neumann boundary conditions. Moreover, a suitable approximation for the asymptotic correction of the eigenvalues is given. Numerical results demonstrate that the method is able to give good results for both symmetric and non-symmetric potentials.
In this paper we present a family of supersymmetric Wilson loops of N=4 supersymmetric Yang-Mills theory in Minkowski space. Our examples focus on curves restricted to hyperbolic submanifolds, H-3 and H-2, of space-time. Generically they preserve two supercharges, but in special cases more, including a case which has not been discussed before, of the hyperbolic line, conformal to the straight line and circle, which is 1/2 BPS. We discuss some general properties of these Wilson loops and their string duals and study special examples in more detail. Generically the string duals propagate on a complexification of AdS(5)xS(5) and in some specific examples the compact sphere is effectively replaced by a de Sitter space.
We construct a family of admissible analysis reconstruction pairs of wavelet families on the sphere. The construction is an extension of the isotropic Poisson wavelets. Similar to those, the directional wavelets allow a finite expansion in terms of off-center multipoles. Unlike the isotropic case, the directional wavelets are not a tight frame. However, at small scales, they almost behave like a tight frame. We give an explicit formula for the pseudodifferential operator given by the combination analysis-synthesis with respect to these wavelets. The Euclidean limit is shown to exist and an explicit formula is given. This allows us to quantify the asymptotic angular resolution of the wavelets.
The ellipticity of boundary value problems on a smooth manifold with boundary relies on a two-component principal symbolic structure (sigma(psi), sigma(partial derivative)), consisting of interior and boundary symbols. In the case of a smooth edge on manifolds with boundary, we have a third symbolic component, namely, the edge symbol sigma(boolean AND), referring to extra conditions on the edge, analogously as boundary conditions. Apart from such conditions 'in integral form' there may exist singular trace conditions, investigated in Kapanadze et al., Internal Equations and Operator Theory, 61, 241-279, 2008 on 'closed' manifolds with edge. Here, we concentrate on the phenomena in combination with boundary conditions and edge problem.
We consider the problem of propagating an ensemble of solutions and its characterization in terms of its mean and covariance matrix. We propose differential equations that lead to a continuous matrix factorization of the ensemble into a generalized singular value decomposition (SVD). The continuous factorization is applied to ensemble propagation under periodic rescaling (ensemble breeding) and under periodic Kalman analysis steps (ensemble Kalman filter). We also use the continuous matrix factorization to perform a re-orthogonalization of the ensemble after each time-step and apply the resulting modified ensemble propagation algorithm to the ensemble Kalman filter. Results from the Lorenz-96 model indicate that the re-orthogonalization of the ensembles leads to improved filter performance.
The generalized hybrid Monte Carlo (GHMC) method combines Metropolis corrected constant energy simulations with a partial random refreshment step in the particle momenta. The standard detailed balance condition requires that momenta are negated upon rejection of a molecular dynamics proposal step. The implication is a trajectory reversal upon rejection, which is undesirable when interpreting GHMC as thermostated molecular dynamics. We show that a modified detailed balance condition can be used to implement GHMC without momentum flips. The same modification can be applied to the generalized shadow hybrid Monte Carlo (GSHMC) method. Numerical results indicate that GHMC/GSHMC implementations with momentum flip display a favorable behavior in terms of sampling efficiency, i.e., the traditional GHMC/GSHMC implementations with momentum flip got the advantage of a higher acceptance rate and faster decorrelation of Monte Carlo samples. The difference is more pronounced for GHMC. We also numerically investigate the behavior of the GHMC method as a Langevin-type thermostat. We find that the GHMC method without momentum flip interferes less with the underlying stochastic molecular dynamics in terms of autocorrelation functions and it to be preferred over the GHMC method with momentum flip. The same finding applies to GSHMC.
For a general class of difference operators H-epsilon = T-epsilon + V-epsilon on l(2) ((epsilon Z)(d)), where V- epsilon is a multi-well potential and a is a small parameter. we analyze the asymptotic behavior as epsilon -> 0 of the (low-lying) eigenvalues and eigenfunctions. We show that the first it eigenvalues of H converge to the first it eigenvalues of the direct suns of harmonic oscillators oil R-d located at the several wells. Our proof is microlocal.