Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Computer Meets Theoretical Physics PDF full book. Access full book title Computer Meets Theoretical Physics by Giovanni Battimelli. Download full books in PDF and EPUB format.
Author: Giovanni Battimelli Publisher: Springer Nature ISBN: 3030393992 Category : Science Languages : en Pages : 214
Book Description
This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.
Author: Giovanni Battimelli Publisher: Springer Nature ISBN: 3030393992 Category : Science Languages : en Pages : 214
Book Description
This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.
Author: Dieter Heermann Publisher: Springer ISBN: 9783540522102 Category : Mathematics Languages : en Pages : 0
Book Description
Computational methods pertaining to many branches of science, such as physics, physical chemistry and biology, are presented. The text is primarily intended for third-year undergraduate or first-year graduate students. However, active researchers wanting to learn about the new techniques of computational science should also benefit from reading the book. It treats all major methods, including the powerful molecular dynamics method, Brownian dynamics and the Monte-Carlo method. All methods are treated equally from a theroetical point of view. In each case the underlying theory is presented and then practical algorithms are displayed, giving the reader the opportunity to apply these methods directly. For this purpose exercises are included. The book also features complete program listings ready for application.
Author: Carlos Martín-Vide Publisher: Springer Science & Business Media ISBN: 9401596344 Category : Mathematics Languages : en Pages : 439
Book Description
In the last years, it was observed an increasing interest of computer scientists in the structure of biological molecules and the way how they can be manipulated in vitro in order to define theoretical models of computation based on genetic engineering tools. Along the same lines, a parallel interest is growing regarding the process of evolution of living organisms. Much of the current data for genomes are expressed in the form of maps which are now becoming available and permit the study of the evolution of organisms at the scale of genome for the first time. On the other hand, there is an active trend nowadays throughout the field of computational biology toward abstracted, hierarchical views of biological sequences, which is very much in the spirit of computational linguistics. In the last decades, results and methods in the field of formal language theory that might be applied to the description of biological sequences were pointed out.
Author: Kristof T. Schütt Publisher: Springer Nature ISBN: 3030402452 Category : Science Languages : en Pages : 473
Book Description
Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.
Author: Luca Peliti Publisher: Princeton University Press ISBN: 0691248427 Category : Science Languages : en Pages : 576
Book Description
"Statistical Mechanics in a Nutshell offers a concise, self-contained advanced undergraduate to graduate level introduction to this rapidly developing field, requiring a background in elementary calculus and elementary mechanics. It starts with the basics, introduces the most important developments in classical statistical mechanics over the last thirty years, and guides readers to the very threshold of today's cutting-edge research. The author has revised the first 5 chapters (harmonizing the notation, improving the proofs, checking all exercises and adding a few additional interesting ones). He has also added a new chapter on stochastic thermodynamics, which finds its place after the 9th chapter. The appendices will also be completely rewritten, emphasizing the role of convexity and the Jensen inequality. Chapter 8 will be improved to include some important topics: namely, thermostats and fast algorithms. Chapter 9 will also be rewritten to modernize it and to transition to the new chapter on stochastic thermodynamics. Chapter 10 will be split in two, to focus on "disordered systems" and "complex systems," to emphasize applications (including neural networks and optimization algorithms), and to introduce some fundamental techniques (like the cavity method and message passing) at an elementary level. The goal of the new edition is to help the reader find her/his way into and through the vast, recent literature concerning statistical mechanics and to build a sense of the many fields in which the discipline has recently been applied"--
Author: D Klabucar Publisher: World Scientific ISBN: 9814549258 Category : Languages : en Pages : 404
Book Description
This volume contains mini reviews on progress in lattice QCD, baryons in heavy quark effective theories, recent results from LEP experiments, Higgs and SUSY search at LHC, physics at DAøNE-INFN, particle astrophysics and high energy neutrino telescopes. There are also specialized topics on mass effects on running coupling in Bogoliubov renormalization group, neutrino physics, extended Higgs structures, physics beyond the Standard Model, CP-violation studies, mesons and glueballs for large NC, dynamic confinement, isospin violation, effective field theories, the fermion mass problem, domain wall, monopoles, meson spectroscopy, Grassman space and particle theories at finite temperatures, and nonlocal field theories. Contributions describe the latest progress in both theoretical and experimental physics.
Author: Sidney Yip Publisher: MIT Press ISBN: 0262048132 Category : Technology & Engineering Languages : en Pages : 287
Book Description
A student-oriented introduction to understanding mechanisms at the atomistic level controlling macroscopic materials phenomena through molecular dynamics simulations. Machine-learning-based computation in materials innovation, performance optimization, and sustainability offers exciting opportunities at the mesoscale research frontier. Molecular Mechanisms in Materials presents research findings and insights about material behavior at the molecular level and its impact on macroscopic properties. The book’s fifteen essays represent author Sidney Yip’s work in atomistic modeling and materials simulation over more than five decades. The phenomena are grouped into five basic types: fluctuations in simple fluids, crystal melting, plasticity and fracture, glassy relaxations, and amorphous rheology, all focused on molecular mechanisms in base materials. The organizing principle of Molecular Mechanisms in Materials is multiscale modeling and simulation, where conceptual models and simulation techniques are linked across the micro-to-macro length and time scales to control the outcome of specific materials processes. Each essay addresses a specific standalone topic of materials phenomena while also recognizing the larger context of materials science and technology. Individual case studies serve both as standalone essays and companion pieces to each other. Indeed, the global transformation of science and technology is well underway: in his epilogue, Yip discusses the potential of artificial intelligence and machine learning to enhance future materials for societal benefits in the face of global challenges such as climate change, energy sustainability, infrastructure renewal, and nuclear arms control.
Author: Richard J. Sadus Publisher: Elsevier ISBN: 0323910556 Category : Science Languages : en Pages : 617
Book Description
Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms Covers the application of both MPI and GPU programming to molecular simulation Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning
Author: Daan Frenkel Publisher: Elsevier ISBN: 0323913180 Category : Science Languages : en Pages : 868
Book Description
Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning
Author: Wolfgang Arendt Publisher: Birkhäuser ISBN: 3319184946 Category : Mathematics Languages : en Pages : 496
Book Description
This proceedings volume originates from a conference held in Herrnhut in June 2013. It provides unique insights into the power of abstract methods and techniques in dealing successfully with numerous applications stemming from classical analysis and mathematical physics. The book features diverse topics in the area of operator semigroups, including partial differential equations, martingale and Hilbert transforms, Banach and von Neumann algebras, Schrödinger operators, maximal regularity and Fourier multipliers, interpolation, operator-theoretical problems (concerning generation, perturbation and dilation, for example), and various qualitative and quantitative Tauberian theorems with a focus on transfinite induction and magics of Cantor. The last fifteen years have seen the dawn of a new era for semigroup theory with the emphasis on applications of abstract results, often unexpected and far removed from traditional ones. The aim of the conference was to bring together prominent experts in the field of modern semigroup theory, harmonic analysis, complex analysis and mathematical physics, and to present the lively interactions between all of those areas and beyond. In addition, the meeting honored the sixtieth anniversary of Prof C. J. K. Batty, whose scientific achievements are an impressive illustration of the conference goal. These proceedings present contributions by prominent scientists at this international conference, which became a landmark event. They will be a valuable and inspiring source of information for graduate students and established researchers.
Author: Giovanni Battimelli
Author: Giovanni Battimelli
Author: Dieter Heermann
Author: Carlos Martín-Vide
Author: Kristof T. Schütt
Author: Luca Peliti
Author: D Klabucar
Author: Sidney Yip
Author: Richard J. Sadus
Author: Daan Frenkel
Author: Wolfgang Arendt