Download or read book The Gaussian Approximation Potential written by Albert Bartók-Pártay and published by Springer Science & Business Media. This book was released on 2010-07-27 with total page 96 pages. Available in PDF, EPUB and Kindle. Book excerpt: Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary for the simulations are correctly described by Quantum Mechanics, but the size of systems and the length of processes that can be modelled are still limited. The framework of Gaussian Approximation Potentials that is developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The resulting potentials offer several orders of magnitude faster computations, while maintaining quantum mechanical accuracy. The method has already been successfully applied for semiconductors and metals.

Download or read book The Gaussian Approximation Potential written by and published by . This book was released on 2011-07-11 with total page 104 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Functional Gaussian Approximation for Dependent Structures written by Florence Merlevède and published by Oxford University Press. This book was released on 2019-02-14 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: Functional Gaussian Approximation for Dependent Structures develops and analyses mathematical models for phenomena that evolve in time and influence each another. It provides a better understanding of the structure and asymptotic behaviour of stochastic processes. Two approaches are taken. Firstly, the authors present tools for dealing with the dependent structures used to obtain normal approximations. Secondly, they apply normal approximations to various examples. The main tools consist of inequalities for dependent sequences of random variables, leading to limit theorems, including the functional central limit theorem and functional moderate deviation principle. The results point out large classes of dependent random variables which satisfy invariance principles, making possible the statistical study of data coming from stochastic processes both with short and long memory. The dependence structures considered throughout the book include the traditional mixing structures, martingale-like structures, and weakly negatively dependent structures, which link the notion of mixing to the notions of association and negative dependence. Several applications are carefully selected to exhibit the importance of the theoretical results. They include random walks in random scenery and determinantal processes. In addition, due to their importance in analysing new data in economics, linear processes with dependent innovations will also be considered and analysed.

Download or read book Machine Learning in Molecular Sciences written by Chen Qu and published by Springer Nature. This book was released on 2023-11-02 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation. This book presents recent machine learning applications in the broad research field of molecular sciences. Written by an international group of renowned experts, this edited volume covers both the machine learning methodologies and state-of-the-art machine learning applications in a wide range of topics in molecular sciences, from electronic structure theory to nuclear dynamics of small molecules, to the design and synthesis of large organic and biological molecules. This book is a valuable resource for researchers and students interested in applying machine learning in the research of molecular sciences.

Download or read book Disorder Effects on Relaxational Processes written by Ranko Richert and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 745 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of non-crystalline materials has seen the emergence of many challeng ing problems during its long history. In recent years, the interest in polymeric and biological disordered matter has stimulated new activities which in turn have enlarged the organic and inorganic glass community. The current research fields and recent progress have extended our knowledge of the rich phenomenol ogy of glassy systems, where the role of disorder is fundamental for the underlying microscopic dynamics. In addition, despite the lack of a unified theory, many interesting theoretical models have recently evolved. The present volume offers the reader a collection of topics representing the current state in the understanding of disorder effects as well as a survey of the basic problems and phenomena involved. The task of compiling a book devoted to disordered systems has benefited much from a seminar organized by the W.-E. Heraeus Foundation in Bad Honnef in April 1992, where we had the opportunity to discuss the project with most of the authors. Here we wish to thank the Heraeus Foundation for their support, and the authors and Springer-Verlag, especially Dr. Marion Hertel, for the pleasant cooperation.

Download or read book Lectures On Phase Transitions And The Renormalization Group written by Nigel Goldenfeld and published by CRC Press. This book was released on 2018-03-08 with total page 313 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering the elementary aspects of the physics of phases transitions and the renormalization group, this popular book is widely used both for core graduate statistical mechanics courses as well as for more specialized courses. Emphasizing understanding and clarity rather than technical manipulation, these lectures de-mystify the subject and show precisely "how things work." Goldenfeld keeps in mind a reader who wants to understand why things are done, what the results are, and what in principle can go wrong. The book reaches both experimentalists and theorists, students and even active researchers, and assumes only a prior knowledge of statistical mechanics at the introductory graduate level.Advanced, never-before-printed topics on the applications of renormalization group far from equilibrium and to partial differential equations add to the uniqueness of this book.

Download or read book Molecular Modeling and Multiscaling Issues for Electronic Material Applications written by Nancy Iwamoto and published by Springer Science & Business Media. This book was released on 2012-01-18 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.

Download or read book Phase Change Materials Based Photonic Computing written by Harish Bhaskaran and published by Elsevier. This book was released on 2024-01-21 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Phase Change Materials-Based Photonic Computing provides a clear introduction to the field, introducing concepts of photonics, computing, phase change materials and future outlooks. Phase change materials are well known and studied in many contexts, and photonics is a longstanding field, with photonic neuromorphic computing recently gathering interest. However, the two fields are disparate and few people understand the key concepts needed to integrate the two. This book will be the first to do so in this promising field. It is suitable for researchers and practitioners in academia and industry working in the disciplines of materials science and engineering, electrical engineering and computing. - Introduces the advanced fundamental concepts of photonics computing and phase change materials - Reviews the remaining challenges to translation, opportunities and future outlooks - Addresses definitions, historical context, foundational concepts and the latest advances of phase change materials-based photonics computing

Download or read book Machine Learning in Chemistry written by Jon Paul Janet and published by American Chemical Society. This book was released on 2020-05-28 with total page 189 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important

Download or read book Nanofinishing Science and Technology written by Vijay Kumar Jain and published by CRC Press. This book was released on 2016-12-12 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: Finishing is the final operation after a part is sized and shaped. Currently in high tech industries, there is a demand for nano level surface finishing of components. This process is done to improve the surface finish, to remove the recast layer, or to remove surface and sub-surface defects. The result is low friction, longer product life, and low power requirements. Equally important is the aesthetic aspect of the product. This subject is growing very fast from the technology as well as a science point of view. Books on this subject are very limited, particularly those ones that deal with both the science as well as the technology aspects.

Download or read book Handbook of Markov Chain Monte Carlo written by Steve Brooks and published by CRC Press. This book was released on 2011-05-10 with total page 620 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since their popularization in the 1990s, Markov chain Monte Carlo (MCMC) methods have revolutionized statistical computing and have had an especially profound impact on the practice of Bayesian statistics. Furthermore, MCMC methods have enabled the development and use of intricate models in an astonishing array of disciplines as diverse as fisherie

Download or read book Statistical Modeling Using Local Gaussian Approximation written by Dag Tjøstheim and published by Academic Press. This book was released on 2021-10-05 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Statistical Modeling using Local Gaussian Approximation extends powerful characteristics of the Gaussian distribution, perhaps, the most well-known and most used distribution in statistics, to a large class of non-Gaussian and nonlinear situations through local approximation. This extension enables the reader to follow new methods in assessing dependence and conditional dependence, in estimating probability and spectral density functions, and in discrimination. Chapters in this release cover Parametric, nonparametric, locally parametric, Dependence, Local Gaussian correlation and dependence, Local Gaussian correlation and the copula, Applications in finance, and more. Additional chapters explores Measuring dependence and testing for independence, Time series dependence and spectral analysis, Multivariate density estimation, Conditional density estimation, The local Gaussian partial correlation, Regression and conditional regression quantiles, and a A local Gaussian Fisher discriminant. - Reviews local dependence modeling with applications to time series and finance markets - Introduces new techniques for density estimation, conditional density estimation, and tests of conditional independence with applications in economics - Evaluates local spectral analysis, discovering hidden frequencies in extremes and hidden phase differences - Integrates textual content with three useful R packages

Download or read book Evolution and Applications of Quantum Computing written by Sachi Nandan Mohanty and published by John Wiley & Sons. This book was released on 2023-06-14 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: EVOLUTION and APPLICATIONS of QUANTUM COMPUTING The book is about the Quantum Model replacing traditional computing’s classical model and gives a state-of-the-art technical overview of the current efforts to develop quantum computing and applications for Industry 4.0. A holistic approach to the revolutionary world of quantum computing is presented in this book, which reveals valuable insights into this rapidly emerging technology. The book reflects the dependence of quantum computing on the physical phenomenon of superposition, entanglement, teleportation, and interference to simplify difficult mathematical problems which would have otherwise taken years to derive a definite solution for. An amalgamation of the information provided in the multiple chapters will elucidate the revolutionary and riveting research being carried out in the brand-new domain encompassing quantum computation, quantum information and quantum mechanics. Each chapter gives a concise introduction to the topic. The book comprises 18 chapters and describes the pioneering work on the interaction between artificial intelligence, machine learning, and quantum computing along with their applications and potential role in the world of big data. Subjects include: Combinational circuits called the quantum multiplexer with secured quantum gate (CSWAP); Detecting malicious emails and URLs by using quantum text mining algorithms to distinguish between phishing and benign sites; Quantum data traffic analysis for intrusion detection systems; Applications of quantum computation in banking, netnomy and vehicular ad-hoc networks, virtual reality in the education of autistic children, identifying bacterial diseases and accelerating drug discovery; The critical domain of traditional classical cryptography and quantum cryptography. Audience The book will be very useful for researchers in computer science, artificial intelligence and quantum physics as well as students who want to understand the history of quantum computing along with its applications and have a technical state-of-the-art overview.

Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry

Download or read book Reviews in Computational Chemistry Volume 29 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2016-03-09 with total page 581 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

Download or read book Theory and Application of Quantum Based Interatomic Potentials in Metals and Alloys written by John A. Moriarty and published by Oxford University Press. This book was released on 2023-08-15 with total page 593 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.

Download or read book Foundations of Hadronic Chemistry written by R.M. Santilli and published by Springer Science & Business Media. This book was released on 2001-10-31 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: A Physicist's Perspective on the Insufficiencies and Generalizations of Quantum Chemistry My Undergraduate and Graduate Studies in Italy on the Insufficiencies of Quantum Mechanics and Chem istry I was first exposed to quantum chemistry during my undergraduate courses in physics at the University of Naples, Italy, in the late 1950s. My teacher was Prof. Bakunin, a well known lady chemist in Europe at that time, who escaped from Russia with her family during the ad vent of communism. My three exams with her (inorganic chemistry, organic chemistry, and laboratory chemistry) were, by far, the most dif ficult exams of my life (although I did please Prof. Bakunin during the examinations) . Besides chemistry, during my undergraduate studies I plunged into the study of physics, with particular reference to quantum mechanics and its mathematical structure. My mathematics teacher was Prof. Cac cioppoli, one of the most famous Italian mathematicians of that time, who taught me the necessity of advanced mathematics for quantitative physical studies. By reading the works of the founders of contemporary physics, it was easy for me to see the lack of final character of quantum mechanics already in these undergraduate studies.