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D. Russell Luke

Publications and source records attributed to D. Russell Luke.

At least 19 recordsLinked to original sources

First-Order Analysis of Optimization in Uniformly Convex Metric Spaces: Directional Subderivatives and Basic Descent

We develop tools for the analysis and implementation of explicit first-order methods for minimizing functions in uniformly convex metric spaces. We formulate sufficient conditions for convergence of descent sequences in terms of directional subderivatives, function values and iterates under regularity assumptions including boundedness, geodesic smoothness and a metric Polyak-{\L}ojasiewicz property. We show that there exists a steepest descent direction in which the assumptions for convergence are satisfied. This work provides a foundation for first-order explicit algorithms for locally smooth, nonconvex optimization.

math.OC

Quantitative Convergence of Proximal Splitting Iterations in Uniformly Convex Metric Spaces

We provide sufficient conditions for quantitative convergence of the iterates of proximal splitting algorithms for minimizing a sum of functions on a metric space. The theory does not assume that the functions have common minima, nor does it require vanishing proximal parameters or step sizes. Our results are stated for general $p$-uniformly convex spaces with curvature bounded above, and a corollary specializes the main theorem to Hadamard spaces, where many assumptions for the more general setting can be dropped. The theory is demonstrated with computation of Fr\'echet means in the space of SPD matrices with the affine invariant metric (a Hadamard space) and the sphere with the usual geodesic metric (a CAT($\kappa$) metric space).

math.OC

Asymptotic behaviour of coupled random dynamical systems with multiscale aspects

We examine a class of stochastic differential inclusions involving multiscale effects designed to solve a class of generalized variational inequalities. This class of problems contains constrained convex non-smooth optimization problems, constrained saddle-point problems and various equilibrium problems in economics and engineering. In order to respect constraints we adopt a penalty approach, introducing an explicit time-dependency into the evolution system. The resulting dynamics are described in terms of a non-autonomous stochastic evolution equation governed by maximally monotone operators in the drift and perturbed by a Brownian motion. We study the asymptotic behavior, as well as finite time convergence rates in terms of gap functions. The condition we use to prove convergence involves a Legendre transform of the function describing the set C, a condition first used by Attouch and Czarnecki (J. Differ. Equations, Vol. 248, Issue 6, 2010) in the context of deterministic evolution equations. We also establish a large deviations principle showing that individual trajectories exhibit exponential concentration around the solution set. Finally we show how our continuous-time approach relates to penalty-regulated algorithms of forward-backward type after performing a suitable Euler-Maruyama discretisation.

math.OC

Structure determination from single-molecule X-ray scattering images using stochastic gradient ascent

Scattering experiments using ultrashort X-ray free electron laser (XFEL) pulses have opened a new path for structure determination of a wide variety of specimens, including nano-crystals and entire viruses, approaching atomistic spatial and femtoseconds time resolution. However, random and unknown sample orientations as well as low signal to noise ratios have so far prevented a successful application to smaller specimens like single biomolecules. We here present resolution-annealed stochastic gradient ascent (RASTA), a new approach for direct atomistic electron density determination, which utilizes our recently developed rigorous Bayesian treatment of single-particle X-ray scattering. We demonstrate electron density determination at 2\r{A} resolution of various small proteins from synthetic scattering images with as low as 15 photons per image.

physics.comp-ph

Algorithmic approaches to avoiding bad local minima in nonconvex inconsistent feasibility

We report on the use of algorithms to avoid or move away from ``bad'' local minima in nonconvex optimization. Our study is phenomenological and empirical, focusing on the performance of cyclic projections, the cyclic relaxed Douglas-Rachford algorithm, and relaxed Douglas-Rachford splitting on the product space for orbital tomographic imaging from angle-resolved photon emission spectroscopy (ARPES) measurements, with both synthetic and laboratory data. Cyclic projections and Douglas-Rachford on the product space are both well-known methods, but cyclic relaxed Douglas-Rachford was only recently fully characterized in a companion paper to the present study. Only one other study of note has investigated the performance of all three of these algorithms for inconsistent nonconvex feasibility. We show that the relaxed Douglas-Rachford algorithm on the product space, while exhibiting very poor convergence rates, can be used to filter out bad local minima from all cyclic algorithms. Our numerical experiments lead to the following recommendation: run cyclic projections to find some fixed point, and from this fixed point run relaxed Douglas-Rachford algorithm on the product space with as large a relaxation parameter as is numerically stable in order to escape poor local minima. This advice runs counter to the current practice for phase retrieval, where a Douglas-Rachford-type algorithm is run for several iterations, and then cyclic projections is used to ``clean up'' the images.

math.OC

Table-top three-dimensional photoemission orbital tomography with a femtosecond extreme ultraviolet light source

Following electronic processes in molecules and materials at the level of the quantum mechanical electron wavefunction with angstrom-level spatial resolution and with full access to its femtosecond temporal dynamics is at the heart of ultrafast condensed matter physics. A breakthrough invention allowing experimental access to electron wavefunctions was the reconstruction of molecular orbitals from angle-resolved photoelectron spectroscopy data in 2009, termed photoemission orbital tomography (POT). This invention puts ultrafast three-dimensional (3D) POT in reach, with many new prospects for the study of ultrafast light-matter interaction, femtochemistry and photo-induced phase transitions. Here, we develop a synergistic experimental-algorithmic approach to realize the first 3D-POT experiment using a short-pulse extreme ultraviolet light source. We combine a new variant of photoelectron spectroscopy, namely ultrafast momentum microscopy, with a table-top spectrally-tunable high-harmonic generation light source and a tailored algorithm for efficient 3D reconstruction from sparse, undersampled data. This combination dramatically speeds up the experimental data acquisition, while at the same time reducing the sampling requirements to achieve complete 3D information. We demonstrate the power of this approach by full 3D imaging of the frontier orbitals of a prototypical organic semiconductor absorbed on pristine Ag(110).

cond-mat.mtrl-sci

Cyclic Relaxed Douglas-Rachford Splitting for Inconsistent Nonconvex Feasibility

We study the cyclic relaxed Douglas-Rachford algorithm for possibly nonconvex, and inconsistent feasibility problems. This algorithm can be viewed as a convex relaxation between the cyclic Douglas-Rachford algorithm first introduced by Borwein and Tam [2014] and the classical cyclic projections algorithm. We characterize the fixed points of the cyclic relaxed Douglas-Rachford algorithm and show the relation of the {\em shadows} of these fixed points to the fixed points of the cyclic projections algorithm. Finally, we provide conditions that guarantee local quantitative convergence estimates in the nonconvex, inconsistent setting.

math.OC

A minimalist approach to 3D photoemission orbital tomography: algorithms and data requirements

Photoemission orbital tomography provides direct access from laboratory measurements to the real-space molecular orbitals of well-ordered organic semiconductor layers. Specifically, the application of phase retrieval algorithms to photon-energy- and angle-resolved photoemission data enables the direct reconstruction of full 3D molecular orbitals without the need for simulations using density functional theory or the like. A major limitation for the direct approach has been the need for densely-sampled, well-calibrated 3D photoemission patterns. Here, we present an iterative projection algorithm that completely eliminates this challenge: for the benchmark case of the pentacene frontier orbitals, we demonstrate the reconstruction of the full orbital based on a dataset containing only four simulated photoemission momentum measurements. We discuss the algorithm performance, sampling requirements with respect to the photon energy, optimal measurement strategies, and the accuracy of orbital images that can be achieved.

cond-mat.mtrl-sci

Stochastic Algorithms for Large-Scale Composite Optimization: the Case of Single-Shot X-FEL Imaging

We apply a recently developed framework for analyzing the convergence of stochastic algorithms to the general problem of large-scale nonconvex composite optimization more generally, and nonconvex likelihood maximization in particular. Our theory is demonstrated on a stochastic gradient descent algorithm for determining the electron density of a molecule from random samples of its scattering amplitude. Numerical results on an idealized synthetic example provide a proof of concept. This opens the door to a broad range of algorithmic possibilities and provides a basis for evaluating and comparing different strategies. While this case study is very specific, it shares a structure that transfers easily to many problems of current interest, particularly in machine learning.

math.OC

Rates of Convergence for Chains of Expansive Markov Operators

We provide conditions that guarantee local rates of convergence in distribution of iterated random functions that are not nonexpansive mappings in locally compact Hadamard spaces. Our results are applied to stochastic instances of common algorithms in optimization, stochastic tomography for X-FEL imaging, and a stochastic algorithm for the computation of Fréchet means in model spaces for phylogenetic trees.

math.PR

Convergence in Distribution of Randomized Algorithms: The Case of Partially Separable Optimization

We present a Markov-chain analysis of blockwise-stochastic algorithms for solving partially block-separable optimization problems. Our main contributions to the extensive literature on these methods are statements about the Markov operators and distributions behind the iterates of stochastic algorithms, and in particular the regularity of Markov operators and rates of convergence of the distributions of the corresponding Markov chains. This provides a detailed characterization of the moments of the sequences beyond just the expected behavior. This also serves as a case study of how randomization restores favorable properties to algorithms that iterations of only partial information destroys. We demonstrate this on stochastic blockwise implementations of the forward-backward and Douglas-Rachford algorithms for nonconvex (and, as a special case, convex), nonsmooth optimization.

math.OC

Nonexpansive Markov Operators and Random Function Iterations for Stochastic Fixed Point Problems

We study the convergence of random function iterations for finding an invariant measure of the corresponding Markov operator. We call the problem of finding such an invariant measure the stochastic fixed point problem. This generalizes earlier work studying the stochastic feasibility problem, namely, to find points that are, with probability 1, fixed points of the random functions. When no such points exist, the stochastic feasibility problem is called inconsistent, but still under certain assumptions, the more general stochastic fixed point problem has a solution and the random function iterations converge to an invariant measure for the corresponding Markov operator. We show how common structures in deterministic fixed point theory can be exploited to establish existence of invariant measures and convergence in distribution of the Markov chain. This framework specializes to many applications of current interest including, for instance, stochastic algorithms for large-scale distributed computation, and deterministic iterative procedures with computational error. The theory developed in this study provides a solid basis for describing the convergence of simple computational methods without the assumption of infinite precision arithmetic or vanishing computational errors.

math.OC

Random Function Iterations for Stochastic Fixed Point Problems

We study the convergence of random function iterations for finding an invariant measure of the corresponding Markov operator. We call the problem of finding such an invariant measure the stochastic fixed point problem. This generalizes earlier work studying the stochastic feasibility problem}, namely, to find points that are, with probability 1, fixed points of the random functions [Hermer, Luke, Sturm, 2019]. When no such points exist, the stochastic feasibility problem is called inconsistent, but still under certain assumptions, the more general stochastic fixed point problem has a solution and the random function iterations converge to an invariant measure for the corresponding Markov operator. There are two major types of convergence: almost sure convergence of the iterates to a fixed point in the case of stochastic feasibility, and convergence in distribution more generally. We show how common structures in deterministic fixed point theory can be exploited to establish existence of invariant measures and convergence of the Markov chain. We show that weaker assumptions than are usually encountered in the analysis of Markov chains guarantee linear/geometric convergence. This framework specializes to many applications of current interest including, for instance, stochastic algorithms for large-scale distributed computation, and deterministic iterative procedures with computational error. The theory developed in this study provides a solid basis for describing the convergence of simple computational methods without the assumption of infinite precision arithmetic or vanishing computational errors.

math.FA

Formation of moiré interlayer excitons in space and time

Moiré superlattices in atomically thin van-der-Waals heterostructures hold great promise for an extended control of electronic and valleytronic lifetimes, the confinement of excitons in artificial moiré lattices, and the formation of novel exotic quantum phases. Such moiré-induced emergent phenomena are particularly strong for interlayer excitons, where the hole and the electron are localized in different layers of the heterostructure. In order to exploit the full potential of correlated moiré and exciton physics, a thorough understanding of the ultrafast interlayer exciton formation process and the real-space wavefunction confinement in the moiré potential is indispensable. However, direct experimental access to these parameters is limited since most excitonic quasiparticles are optically dark. Here we show that femtosecond photoemission momentum microscopy provides quantitative access to these key properties of the moiré interlayer excitons. We find that interlayer excitons are dominantly formed on the sub-50~fs timescale via interlayer tunneling at the K valleys of the Brillouin zones. In addition, we directly measure energy-momentum fingerprints of the moiré interlayer excitons by mapping their spectral signatures within the mini Brillouin zone that is built up by the twisted heterostructure. From these momentum-fingerprints, we gain quantitative access to the modulation of the exciton wavefunction within the moiré potential in real-space. Our work provides the first direct access to the interlayer moiré exciton formation dynamics in space and time and reveals new opportunities to study correlated moiré and exciton physics for the future realization of exotic quantum phases of matter.

cond-mat.mes-hall

Convergence of Proximal Splitting Algorithms in CAT(k) Spaces and Beyond

In the setting of CAT(k) spaces, common fixed point iterations built from prox mappings (e.g. prox-prox, Krasnoselsky-Mann relaxations, nonlinear projected-gradients) converge locally linearly under the assumption of linear metric subregularity. Linear metric subregularity is in any case necessary for linearly convergent fixed point sequences, so the result is tight. To show this, we develop a theory of fixed point mappings that violate the usual assumptions of nonexpansiveness and firm nonexpansiveness in p-uniformly convex spaces.

math.OC

$α$-Firmly Nonexpansive Operators on Metric Spaces

We extend to $p$-uniformly convex spaces tools from the analysis of fixed point iterations in linear spaces. This study is restricted to an appropriate generalization of single-valued, pointwise $α$-averaged mappings. Our main contribution is establishing a calculus for these mappings in p-uniformly convex spaces, showing in particular how the property is preserved under compositions and convex combinations. This is of central importance to splitting algorithms that are built by such convex combinations and compositions, and reduces the convergence analysis to simply verifying $α$-firm nonexpansiveness of the individual components at fixed points of the splitting algorithms. Our convergence analysis differs from what can be found in the previous literature in that only $α$-firm nonexpansiveness with respect to fixed points is required. Indeed we show that, if the fixed point mapping is pointwise nonexpansive at all cluster points, then these cluster points are in fact fixed points, and convergence of the sequence follows. Additionally, we provide a quantitative convergence analysis built on the notion of gauge metric subregularity, which we show is necessary for quantifiable convergence estimates. This allows one for the first time to prove convergence of a tremendous variety of splitting algorithms in spaces with curvature bounded from above.

math.FA

Convergence Analysis of the Relaxed Douglas-Rachford Algorithm

Motivated by nonconvex, inconsistent feasibility problems in imaging, the relaxed alternating averaged reflections algorithm, or relaxed Douglas-Rachford algorithm (DR$λ$), was first proposed over a decade ago. Convergence results for this algorithm are limited either to convex feasibility or consistent nonconvex feasibility with strong assumptions on the regularity of the underlying sets. Using an analytical framework depending only on metric subregularity and pointwise almost averagedness, we analyze the convergence behavior of DR$λ$ for feasibility problems that are both nonconvex and inconsistent. We introduce a new type of regularity of sets, called super-regular at a distance, to establish sufficient conditions for local linear convergence of the corresponding sequence. These results subsume and extend existing results for this algorithm.

math.OC

Phase retrieval with sparse phase constraint

For the first time, this paper investigates the phase retrieval problem with the assumption that the phase (of the complex signal) is sparse in contrast to the sparsity assumption on the signal itself as considered in the literature of sparse signal processing. The intended application of this new problem model, which will be conducted in a follow-up paper, is to practical phase retrieval problems where the aberration phase is sparse with respect to the orthogonal basis of Zernike polynomials. Such a problem is called sparse phase retrieval (SPR) problem in this paper. When the amplitude modulation at the exit pupil is uniform, a new scheme of sparsity regularization on phase is proposed to capture the sparsity property of the SPR problem. Based on this regularization scheme, we design and analyze an efficient solution method, named SROP algorithm, for solving SPR given only a single intensity point-spread-function image. The algorithm is a combination of the Gerchberg-Saxton algorithm with the newly proposed sparsity regularization on the phase. The latter regularization step is mathematically a rotation but with direction varying in iterations. Surprisingly, this rotation is shown to be a metric projection on an auxiliary set which is independent of iterations. As a consequence, SROP algorithm is proved to be the cyclic projections algorithm for solving a feasibility problem involving three auxiliary sets. Analyzing regularity properties of the latter auxiliary sets, we obtain convergence results for SROP algorithm based on recent convergence theory for the cyclic projections algorithm. Numerical results show clear effectiveness of the new regularization scheme for solving the SPR problem.

math.OC