Strong and Weak Optimizations in Classical and Quantum Models of Stochastic Processes

Among the predictive hidden Markov models that describe a given stochastic process, the {\epsilon}-machine is strongly minimal in that it minimizes every R\'enyi-based memory measure. Quantum models can be smaller still. In contrast with the {\epsilon}-machine's unique role in the classical setting, however, among the class of processes described by pure-state hidden quantum Markov models, there are those for which there does not exist any strongly minimal model. Quantum memory optimization then depends on which memory measure best matches a given problem circumstance.Comment: 14 pages, 14 figures; http://csc.ucdavis.edu/~cmg/compmech/pubs/uemum.ht

Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Control of quantum phenomena: Past, present, and future

Quantum control is concerned with active manipulation of physical and chemical processes on the atomic and molecular scale. This work presents a perspective of progress in the field of control over quantum phenomena, tracing the evolution of theoretical concepts and experimental methods from early developments to the most recent advances. The current experimental successes would be impossible without the development of intense femtosecond laser sources and pulse shapers. The two most critical theoretical insights were (1) realizing that ultrafast atomic and molecular dynamics can be controlled via manipulation of quantum interferences and (2) understanding that optimally shaped ultrafast laser pulses are the most effective means for producing the desired quantum interference patterns in the controlled system. Finally, these theoretical and experimental advances were brought together by the crucial concept of adaptive feedback control, which is a laboratory procedure employing measurement-driven, closed-loop optimization to identify the best shapes of femtosecond laser control pulses for steering quantum dynamics towards the desired objective. Optimization in adaptive feedback control experiments is guided by a learning algorithm, with stochastic methods proving to be especially effective. Adaptive feedback control of quantum phenomena has found numerous applications in many areas of the physical and chemical sciences, and this paper reviews the extensive experiments. Other subjects discussed include quantum optimal control theory, quantum control landscapes, the role of theoretical control designs in experimental realizations, and real-time quantum feedback control. The paper concludes with a prospective of open research directions that are likely to attract significant attention in the future.Comment: Review article, final version (significantly updated), 76 pages, accepted for publication in New J. Phys. (Focus issue: Quantum control

The instanton method and its numerical implementation in fluid mechanics

A precise characterization of structures occurring in turbulent fluid flows at high Reynolds numbers is one of the last open problems of classical physics. In this review we discuss recent developments related to the application of instanton methods to turbulence. Instantons are saddle point configurations of the underlying path integrals. They are equivalent to minimizers of the related Freidlin-Wentzell action and known to be able to characterize rare events in such systems. While there is an impressive body of work concerning their analytical description, this review focuses on the question on how to compute these minimizers numerically. In a short introduction we present the relevant mathematical and physical background before we discuss the stochastic Burgers equation in detail. We present algorithms to compute instantons numerically by an efficient solution of the corresponding Euler-Lagrange equations. A second focus is the discussion of a recently developed numerical filtering technique that allows to extract instantons from direct numerical simulations. In the following we present modifications of the algorithms to make them efficient when applied to two- or three-dimensional fluid dynamical problems. We illustrate these ideas using the two-dimensional Burgers equation and the three-dimensional Navier-Stokes equations

Quantum calcium-ion interactions with EEG

Previous papers have developed a statistical mechanics of neocortical interactions (SMNI) fit to short-term memory and EEG data. Adaptive Simulated Annealing (ASA) has been developed to perform fits to such nonlinear stochastic systems. An N-dimensional path-integral algorithm for quantum systems, qPATHINT, has been developed from classical PATHINT. Both fold short-time propagators (distributions or wave functions) over long times. Previous papers applied qPATHINT to two systems, in neocortical interactions and financial options. \textbf{Objective}: In this paper the quantum path-integral for Calcium ions is used to derive a closed-form analytic solution at arbitrary time that is used to calculate interactions with classical-physics SMNI interactions among scales. Using fits of this SMNI model to EEG data, including these effects, will help determine if this is a reasonable approach. \textbf{Method}: Methods of mathematical-physics for optimization and for path integrals in classical and quantum spaces are used for this project. Studies using supercomputer resources tested various dimensions for their scaling limits. In this paper the quantum path-integral is used to derive a closed-form analytic solution at arbitrary time that is used to calculate interactions with classical-physics SMNI interactions among scales. \textbf{Results}: The mathematical-physics and computer parts of the study are successful, in that there is modest improvement of cost/objective functions used to fit EEG data using these models. \textbf{Conclusion}: This project points to directions for more detailed calculations using more EEG data and qPATHINT at each time slice to propagate quantum calcium waves, synchronized with PATHINT propagation of classical SMNI.Comment: published in Sc

What is the Computational Value of Finite Range Tunneling?

Quantum annealing (QA) has been proposed as a quantum enhanced optimization heuristic exploiting tunneling. Here, we demonstrate how finite range tunneling can provide considerable computational advantage. For a crafted problem designed to have tall and narrow energy barriers separating local minima, the D-Wave 2X quantum annealer achieves significant runtime advantages relative to Simulated Annealing (SA). For instances with 945 variables, this results in a time-to-99%-success-probability that is $\sim 10^8$ times faster than SA running on a single processor core. We also compared physical QA with Quantum Monte Carlo (QMC), an algorithm that emulates quantum tunneling on classical processors. We observe a substantial constant overhead against physical QA: D-Wave 2X again runs up to $\sim 10^8$ times faster than an optimized implementation of QMC on a single core. We note that there exist heuristic classical algorithms that can solve most instances of Chimera structured problems in a timescale comparable to the D-Wave 2X. However, we believe that such solvers will become ineffective for the next generation of annealers currently being designed. To investigate whether finite range tunneling will also confer an advantage for problems of practical interest, we conduct numerical studies on binary optimization problems that cannot yet be represented on quantum hardware. For random instances of the number partitioning problem, we find numerically that QMC, as well as other algorithms designed to simulate QA, scale better than SA. We discuss the implications of these findings for the design of next generation quantum annealers.Comment: 17 pages, 13 figures. Edited for clarity, in part in response to comments. Added link to benchmark instance

A Brief Review on Mathematical Tools Applicable to Quantum Computing for Modelling and Optimization Problems in Engineering

Since its emergence, quantum computing has enabled a wide spectrum of new possibilities and advantages, including its efficiency in accelerating computational processes exponentially. This has directed much research towards completely novel ways of solving a wide variety of engineering problems, especially through describing quantum versions of many mathematical tools such as Fourier and Laplace transforms, differential equations, systems of linear equations, and optimization techniques, among others. Exploration and development in this direction will revolutionize the world of engineering. In this manuscript, we review the state of the art of these emerging techniques from the perspective of quantum computer development and performance optimization, with a focus on the most common mathematical tools that support engineering applications. This review focuses on the application of these mathematical tools to quantum computer development and performance improvement/optimization. It also identifies the challenges and limitations related to the exploitation of quantum computing and outlines the main opportunities for future contributions. This review aims at offering a valuable reference for researchers in fields of engineering that are likely to turn to quantum computing for solutions. Doi: 10.28991/ESJ-2023-07-01-020 Full Text: PD