Quantum System Identification by Bayesian Analysis of Noisy Data: Beyond Hamiltonian Tomography

We consider how to characterize the dynamics of a quantum system from a restricted set of initial states and measurements using Bayesian analysis. Previous work has shown that Hamiltonian systems can be well estimated from analysis of noisy data. Here we show how to generalize this approach to systems with moderate dephasing in the eigenbasis of the Hamiltonian. We illustrate the process for a range of three-level quantum systems. The results suggest that the Bayesian estimation of the frequencies and dephasing rates is generally highly accurate and the main source of errors are errors in the reconstructed Hamiltonian basis.Comment: 6 pages, 3 figure

Automatic 4-D Registration in Dynamic MR Renography Based on Over-complete Dyadic Wavelet and Fourier Transforms

Dynamic contrast-enhanced 4-D MR renography has the potential for broad clinical applications, but suffers from respiratory motion that limits analysis and interpretation. Since each examination yields at least over 10-20 serial 3-D images of the abdomen, manual registration is prohibitively labor-intensive. Besides in-plane motion and translation, out-of-plane motion and rotation are observed in the image series. In this paper, a novel robust and automated technique for removing out-of-plane translation and rotation with sub-voxel accuracy in 4-D dynamic MR images is presented. The method was evaluated on simulated motion data derived directly from a clinical patient's data. The method was also tested on 24 clinical patient kidney data sets. Registration results were compared with a mutual information method, in which differences between manually co-registered time-intensity curves and tested time-intensity curves were compared. Evaluation results showed that our method agreed well with these ground truth data

On the ultimate convergence rates for isotropic algorithms and the best choices among various forms of isotropy

In this paper, we show universal lower bounds for isotropic algorithms, that hold for any algorithm such that each new point is the sum of one already visited p oint plus one random isotropic direction multiplied by any step size (whenever the step size is chosen by an oracle with arbitrarily high computational power). The bound is 1 − O(1/d) for the constant in the linear convergence (i.e. the constant C such that the distance to the optimum after n steps is upp er b ounded by C n ), as already seen for some families of evolution strategies in [19, 12], in contrast with 1 − O(1) for the reverse case of a random step size and a direction chosen by an oracle with arbitrary high computational power. We then recall that isotropy does not uniquely determine the distribution of a sample on the sphere and show that the convergence rate in isotropic algorithms is improved by using stratified or antithetic isotropy instead of naive isotropy. We show at the end of the pap er that b eyond the mathematical proof, the result holds on exp eriments. We conclude that one should use antithetic-isotropy or stratified-isotropy, and never standard-isotropy

Optimisation of NMR dynamic models I. Minimisation algorithms and their performance within the model-free and Brownian rotational diffusion spaces

The key to obtaining the model-free description of the dynamics of a macromolecule is the optimisation of the model-free and Brownian rotational diffusion parameters using the collected R1, R2 and steady-state NOE relaxation data. The problem of optimising the chi-squared value is often assumed to be trivial, however, the long chain of dependencies required for its calculation complicates the model-free chi-squared space. Convolutions are induced by the Lorentzian form of the spectral density functions, the linear recombinations of certain spectral density values to obtain the relaxation rates, the calculation of the NOE using the ratio of two of these rates, and finally the quadratic form of the chi-squared equation itself. Two major topological features of the model-free space complicate optimisation. The first is a long, shallow valley which commences at infinite correlation times and gradually approaches the minimum. The most severe convolution occurs for motions on two timescales in which the minimum is often located at the end of a long, deep, curved tunnel or multidimensional valley through the space. A large number of optimisation algorithms will be investigated and their performance compared to determine which techniques are suitable for use in model-free analysis. Local optimisation algorithms will be shown to be sufficient for minimisation not only within the model-free space but also for the minimisation of the Brownian rotational diffusion tensor. In addition the performance of the programs Modelfree and Dasha are investigated. A number of model-free optimisation failures were identified: the inability to slide along the limits, the singular matrix failure of the Levenberg–Marquardt minimisation algorithm, the low precision of both programs, and a bug in Modelfree. Significantly, the singular matrix failure of the Levenberg–Marquardt algorithm occurs when internal correlation times are undefined and is greatly amplified in model-free analysis by both the grid search and constraint algorithms. The program relax (http://www.nmr-relax.com) is also presented as a new software package designed for the analysis of macromolecular dynamics through the use of NMR relaxation data and which alleviates all of the problems inherent within model-free analysis

Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/136310/1/jcc24720_am.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/136310/2/jcc24720.pd