Computer Meets Theoretical Physics

Author : Giovanni Battimelli,Giovanni Ciccotti,Pietro Greco
Publisher : Springer Nature
Page : 214 pages
File Size : 46,8 Mb
Release : 2020-06-17
Category : Science
ISBN : 9783030393991

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Computer Meets Theoretical Physics by Giovanni Battimelli,Giovanni Ciccotti,Pietro Greco Pdf

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
Page : 0 pages
File Size : 54,9 Mb
Release : 1990-04-25
Category : Mathematics
ISBN : 3540522107

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Computer Simulation Methods in Theoretical Physics by Dieter Heermann Pdf

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 : Kristof T. Schütt,Stefan Chmiela,O. Anatole von Lilienfeld,Alexandre Tkatchenko,Koji Tsuda,Klaus-Robert Müller
Publisher : Springer Nature
Page : 473 pages
File Size : 53,5 Mb
Release : 2020-06-03
Category : Science
ISBN : 9783030402457

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Machine Learning Meets Quantum Physics by Kristof T. Schütt,Stefan Chmiela,O. Anatole von Lilienfeld,Alexandre Tkatchenko,Koji Tsuda,Klaus-Robert Müller Pdf

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 : R. C. Verma
Publisher : New Age International
Page : 400 pages
File Size : 40,5 Mb
Release : 2007
Category : Mathematical physics
ISBN : 8122416594

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Computational Physics by R. C. Verma Pdf

Personal Computers Have Become An Essential Part Of The Physics Curricula And Is Becoming An Increasingly Important Tool In The Training Of Students. The Present Book Is An Effort To Provide A Quality And Classroom Tested Resource Material.Salient Features * Topics Have Been Carefully Selected To Give A Flavour Of Computational Techniques In The Context Of A Wide Range Of Physics Problems. * Style Of Presentation Emphasis The Pedagogic Approach, Assuming No Previous Knowledge Of Either Programming In High-Level Language Or Numerical Techniques. * Profusely Illustrated With Diagrams, Graphic Outputs, Programming Hints, Algorithms And Source Codes. * Ideally Suited For Self-Study With A Pc On Desktop. * Accompanied With A Cd Rom With Source Codes Of Selected Problems Saving The User From Typing In The Source Code. * Can Be Adopted As A Two-Semester Course In Universities Running Courses Such As Computer Applications In Physics, Numerical Methods In Physics Or As An Additional Optional Paper In Nodal Centres Of Computer Applications Provided By Ugc In Different Universities. * Meets The Requirements Of Students Of Physics At Undergraduate And Post-Graduate Level In Particular And Physical Sciences, Engineering And Mathematics Students In General.This Book Is An Outcome Of A Book Project Granted By University Grants Commission New Delhi (India).

Author : Lajos Diosi
Publisher : Springer
Page : 128 pages
File Size : 43,5 Mb
Release : 2007-02-19
Category : Science
ISBN : 9783540389965

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A Short Course in Quantum Information Theory by Lajos Diosi Pdf

This concise primer combines the twin vantage points of theoretical physics and the unity of physics. It strips quantum information science to its basics by linking it to universal concepts in physics. Designed as an extensive lecture rather than a textbook, the book is based on courses delivered over several years to advanced undergraduate and beginning graduate students, and addresses anyone with a working knowledge of basic quantum physics.

Author : Carlos Martín-Vide,V. Mitrana
Publisher : Springer Science & Business Media
Page : 439 pages
File Size : 40,9 Mb
Release : 2013-03-14
Category : Mathematics
ISBN : 9789401596343

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Where Mathematics, Computer Science, Linguistics and Biology Meet by Carlos Martín-Vide,V. Mitrana Pdf

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 : Siegmund Brandt
Publisher : Unknown
Page : 284 pages
File Size : 41,6 Mb
Release : 2014-09-01
Category : Electronic
ISBN : 3642974198

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Quantum Mechanics on the Personal Computer by Siegmund Brandt Pdf

Author : Luca Peliti
Publisher : Princeton University Press
Page : 576 pages
File Size : 53,7 Mb
Release : 2024-08-06
Category : Science
ISBN : 9780691248424

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Statistical Mechanics in a Nutshell, Second Edition by Luca Peliti Pdf

"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 : Richard J. Sadus
Publisher : Elsevier
Page : 617 pages
File Size : 51,6 Mb
Release : 2023-09-16
Category : Science
ISBN : 9780323910552

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Molecular Simulation of Fluids by Richard J. Sadus Pdf

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 : D Klabucar,Ivica Picek,D Tadic
Publisher : World Scientific
Page : 404 pages
File Size : 47,7 Mb
Release : 1995-08-31
Category : Electronic
ISBN : 9789814549257

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Perspectives In Particle Physics '94 - Proceedings Of The 7th Adriatic Meeting On Particle Physics by D Klabucar,Ivica Picek,D Tadic Pdf

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
Page : 287 pages
File Size : 50,8 Mb
Release : 2023-10-24
Category : Technology & Engineering
ISBN : 9780262048132

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Molecular Mechanisms in Materials by Sidney Yip Pdf

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 : Daan Frenkel,Berend Smit
Publisher : Elsevier
Page : 868 pages
File Size : 43,7 Mb
Release : 2023-07-13
Category : Science
ISBN : 9780323913188

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Understanding Molecular Simulation by Daan Frenkel,Berend Smit Pdf

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,Ralph Chill,Yuri Tomilov
Publisher : Birkhäuser
Page : 496 pages
File Size : 49,6 Mb
Release : 2015-12-10
Category : Mathematics
ISBN : 9783319184944

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Operator Semigroups Meet Complex Analysis, Harmonic Analysis and Mathematical Physics by Wolfgang Arendt,Ralph Chill,Yuri Tomilov Pdf

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 : Martin Oliver Steinhauser
Publisher : Walter de Gruyter
Page : 532 pages
File Size : 47,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783110256062

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Computer Simulation in Physics and Engineering by Martin Oliver Steinhauser Pdf

This work is a needed reference for widely used techniques and methods of computer simulation in physics and other disciplines, such as materials science. Molecular dynamics computes a molecule's reactions and dynamics based on physical models; Monte Carlo uses random numbers to image a system's behaviour when there are different possible outcomes with related probabilities. The work conveys both the theoretical foundations as well as applications and "tricks of the trade", that often are scattered across various papers. Thus it will meet a need and fill a gap for every scientist who needs computer simulations for his/her task at hand. In addition to being a reference, case studies and exercises for use as course reading are included.

Author : William R. Gibbs
Publisher : World Scientific
Page : 0 pages
File Size : 45,9 Mb
Release : 2006
Category : Science
ISBN : 9789812567994

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Computation in Modern Physics by William R. Gibbs Pdf

This textbook is suitable for two courses in computational physics. The first is at an advanced introductory level and is appropriate for seniors or first year graduate students. The student is introduced to integral and differential techniques, Monte Carlo integration, basic computer architecture, linear algebra, finite element techniques, digital signal processing and chaos. In this first part of the book, no knowledge of quantum mechanics is assumed. The third edition has expanded treatments of the subjects in each of the first nine chapters and a new section on modern parallel computing, in particular, Beowulf clusters.The second course (the last four chapters) deals with problems in the strong interaction using quantum mechanical techniques, with emphasis on solutions of many-body scattering problems and several-body bound state calculations with Monte Carlo techniques. It also contains a chapter dealing with the numerical summation of divergent series.