Download or read book Computational Molecular Dynamics Challenges Methods Ideas written by Peter Deuflhard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.
Download or read book Computational Methods for Macromolecules Challenges and Applications written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: This special volume collects invited articles by participants of the Third International Workshop on Methods for Macromolecular Modeling, Courant Institute of Mathematical Sciences, Oct. 12-14, 2000. Leading developers of methods for biomolecular simulations review advances in Monte Carlo and molecular dynamics methods, free energy computational methods, fast electrostatics (particle-mesh Ewald and fast multipole methods), mathematics, and molecular neurobiology, nucleic acid simulations, enzyme reactions, and other essential applications in biomolecular simulations. A Perspectives article by the editors assesses the directions and impact of macromolecular modeling research, including genomics and proteomics. These reviews and original papers by applied mathematicians, theoretical chemists, biomedical researchers, and physicists are of interest to interdisciplinary research students, developers and users of biomolecular methods in academia and industry.
Download or read book Scientific Computing written by John A. Trangenstein and published by Springer. This book was released on 2018-05-14 with total page 638 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first of three volumes providing a comprehensive presentation of the fundamentals of scientific computing. This volume discusses basic principles of computation, and fundamental numerical algorithms that will serve as basic tools for the subsequent two volumes. This book and its companions show how to determine the quality of computational results, and how to measure the relative efficiency of competing methods. Readers learn how to determine the maximum attainable accuracy of algorithms, and how to select the best method for computing problems. This book also discusses programming in several languages, including C++, Fortran and MATLAB. There are 80 examples, 324 exercises, 77 algorithms, 35 interactive JavaScript programs, 391 references to software programs and 4 case studies. Topics are introduced with goals, literature references and links to public software. There are descriptions of the current algorithms in LAPACK, GSLIB and MATLAB. This book could be used for an introductory course in numerical methods, for either upper level undergraduates or first year graduate students. Parts of the text could be used for specialized courses, such as principles of computer languages or numerical linear algebra.
Download or read book Domain Decomposition Methods in Science and Engineering XXV written by Ronald Haynes and published by Springer Nature. This book was released on 2020-10-24 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt: These are the proceedings of the 25th International Conference on Domain Decomposition Methods in Science and Engineering, which was held in St. John's, Newfoundland, Canada in July 2018. Domain decomposition methods are iterative methods for solving the often very large systems of equations that arise when engineering problems are discretized, frequently using finite elements or other modern techniques. These methods are specifically designed to make effective use of massively parallel, high-performance computing systems. The book presents both theoretical and computational advances in this domain, reflecting the state of art in 2018.
Download or read book A Primer on Scientific Programming with Python written by Hans Petter Langtangen and published by Springer. This book was released on 2016-07-28 with total page 942 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book serves as a first introduction to computer programming of scientific applications, using the high-level Python language. The exposition is example and problem-oriented, where the applications are taken from mathematics, numerical calculus, statistics, physics, biology and finance. The book teaches "Matlab-style" and procedural programming as well as object-oriented programming. High school mathematics is a required background and it is advantageous to study classical and numerical one-variable calculus in parallel with reading this book. Besides learning how to program computers, the reader will also learn how to solve mathematical problems, arising in various branches of science and engineering, with the aid of numerical methods and programming. By blending programming, mathematics and scientific applications, the book lays a solid foundation for practicing computational science. From the reviews: Langtangen ... does an excellent job of introducing programming as a set of skills in problem solving. He guides the reader into thinking properly about producing program logic and data structures for modeling real-world problems using objects and functions and embracing the object-oriented paradigm. ... Summing Up: Highly recommended. F. H. Wild III, Choice, Vol. 47 (8), April 2010 Those of us who have learned scientific programming in Python ‘on the streets’ could be a little jealous of students who have the opportunity to take a course out of Langtangen’s Primer.” John D. Cook, The Mathematical Association of America, September 2011 This book goes through Python in particular, and programming in general, via tasks that scientists will likely perform. It contains valuable information for students new to scientific computing and would be the perfect bridge between an introduction to programming and an advanced course on numerical methods or computational science. Alex Small, IEEE, CiSE Vol. 14 (2), March /April 2012 “This fourth edition is a wonderful, inclusive textbook that covers pretty much everything one needs to know to go from zero to fairly sophisticated scientific programming in Python...” Joan Horvath, Computing Reviews, March 2015
Download or read book Spectral and High Order Methods for Partial Differential Equations ICOSAHOM 2018 written by Spencer J. Sherwin and published by Springer Nature. This book was released on 2020-08-11 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: This open access book features a selection of high-quality papers from the presentations at the International Conference on Spectral and High-Order Methods 2018, offering an overview of the depth and breadth of the activities within this important research area. The carefully reviewed papers provide a snapshot of the state of the art, while the extensive bibliography helps initiate new research directions.
Download or read book Meshfree Methods for Partial Differential Equations VI written by Michael Griebel and published by Springer Science & Business Media. This book was released on 2012-12-16 with total page 243 pages. Available in PDF, EPUB and Kindle. Book excerpt: Meshfree methods are a modern alternative to classical mesh-based discretization techniques such as finite differences or finite element methods. Especially in a time-dependent setting or in the treatment of problems with strongly singular solutions their independence of a mesh makes these methods highly attractive. This volume collects selected papers presented at the Sixth International Workshop on Meshfree Methods held in Bonn, Germany in October 2011. They address various aspects of this very active research field and cover topics from applied mathematics, physics and engineering.
Download or read book Software for Exascale Computing SPPEXA 2013 2015 written by Hans-Joachim Bungartz and published by Springer. This book was released on 2016-09-14 with total page 557 pages. Available in PDF, EPUB and Kindle. Book excerpt: The research and its outcomes presented in this collection focus on various aspects of high-performance computing (HPC) software and its development which is confronted with various challenges as today's supercomputer technology heads towards exascale computing. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The collection thereby highlights pioneering research findings as well as innovative concepts in exascale software development that have been conducted under the umbrella of the priority programme "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) and that have been presented at the SPPEXA Symposium, Jan 25-27 2016, in Munich. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest.
Download or read book Numerical Geometry Grid Generation and Scientific Computing written by Vladimir A. Garanzha and published by Springer Nature. This book was released on 2021-09-25 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of these conference proceedings is on research, development, and applications in the fields of numerical geometry, scientific computing and numerical simulation, particularly in mesh generation and related problems. In addition, this year’s special focus is on Delaunay triangulations and their applications, celebrating the 130th birthday of Boris Delaunay. In terms of content, the book strikes a balance between engineering algorithms and mathematical foundations. It presents an overview of recent advances in numerical geometry, grid generation and adaptation in terms of mathematical foundations, algorithm and software development and applications. The specific topics covered include: quasi-conformal and quasi-isometric mappings, hyperelastic deformations, multidimensional generalisations of the equidistribution principle, discrete differential geometry, spatial and metric encodings, Voronoi-Delaunay theory for tilings and partitions, duality in mathematical programming and numerical geometry, mesh-based optimisation and optimal control methods. Further aspects examined include iterative solvers for variational problems and algorithm and software development. The applications of the methods discussed are multidisciplinary and include problems from mathematics, physics, biology, chemistry, material science, and engineering.
Download or read book Software for Exascale Computing SPPEXA 2016 2019 written by Hans-Joachim Bungartz and published by Springer Nature. This book was released on 2020-07-30 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: This open access book summarizes the research done and results obtained in the second funding phase of the Priority Program 1648 "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) presented at the SPPEXA Symposium in Dresden during October 21-23, 2019. In that respect, it both represents a continuation of Vol. 113 in Springer’s series Lecture Notes in Computational Science and Engineering, the corresponding report of SPPEXA’s first funding phase, and provides an overview of SPPEXA’s contributions towards exascale computing in today's sumpercomputer technology. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest.
Download or read book Spectral and High Order Methods for Partial Differential Equations ICOSAHOM 2014 written by Robert M. Kirby and published by Springer. This book was released on 2015-11-26 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book contains a selection of high quality papers, chosen among the best presentations during the International Conference on Spectral and High-Order Methods (2014), and provides an overview of the depth and breadth of the activities within this important research area. The carefully reviewed selection of papers will provide the reader with a snapshot of the state-of-the-art and help initiate new research directions through the extensive biography.
Download or read book Numerical Methods for Flows written by Harald van Brummelen and published by Springer Nature. This book was released on 2020-02-22 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book includes selected contributions on applied mathematics, numerical analysis, numerical simulation and scientific computing related to fluid mechanics problems, presented at the FEF-“Finite Element for Flows” conference, held in Rome in spring 2017. Written by leading international experts and covering state-of-the-art topics in numerical simulation for flows, it provides fascinating insights into and perspectives on current and future methodological and numerical developments in computational science. As such, the book is a valuable resource for researchers, as well as Masters and Ph.D students.
Download or read book Computing Characterizations of Drugs for Ion Channels and Receptors Using Markov Models written by Aslak Tveito and published by Springer. This book was released on 2016-04-19 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: Flow of ions through voltage gated channels can be represented theoretically using stochastic differential equations where the gating mechanism is represented by a Markov model. The flow through a channel can be manipulated using various drugs, and the effect of a given drug can be reflected by changing the Markov model. These lecture notes provide an accessible introduction to the mathematical methods needed to deal with these models. They emphasize the use of numerical methods and provide sufficient details for the reader to implement the models and thereby study the effect of various drugs. Examples in the text include stochastic calcium release from internal storage systems in cells, as well as stochastic models of the transmembrane potential. Well known Markov models are studied and a systematic approach to including the effect of mutations is presented. Lastly, the book shows how to derive the optimal properties of a theoretical model of a drug for a given mutation defined in terms of a Markov model.
Download or read book Domain Decomposition Methods in Science and Engineering XVII written by Ulrich Langer and published by Springer Science & Business Media. This book was released on 2008-01-02 with total page 656 pages. Available in PDF, EPUB and Kindle. Book excerpt: Domain decomposition is an active, interdisciplinary research field concerned with the development, analysis, and implementation of coupling and decoupling strategies in mathematical and computational models. This volume contains selected papers presented at the 17th International Conference on Domain Decomposition Methods in Science and Engineering. It presents the newest domain decomposition techniques and examines their use in the modeling and simulation of complex problems.
Download or read book Domain Decomposition Methods in Science and Engineering XVIII written by Michel Bercovier and published by Springer Science & Business Media. This book was released on 2009-09-01 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: th This volume contains a selection of 41 refereed papers presented at the 18 International Conference of Domain Decomposition Methods hosted by the School of ComputerScience and Engineering(CSE) of the Hebrew Universityof Jerusalem, Israel, January 12–17, 2008. 1 Background of the Conference Series The International Conference on Domain Decomposition Methods has been held in twelve countries throughout Asia, Europe, the Middle East, and North America, beginning in Paris in 1987. Originally held annually, it is now spaced at roughly 18-month intervals. A complete list of past meetings appears below. The principal technical content of the conference has always been mathematical, but the principal motivation has been to make ef cient use of distributed memory computers for complex applications arising in science and engineering. The leading 15 such computers, at the “petascale” characterized by 10 oating point operations per second of processing power and as many Bytes of application-addressablem- ory, now marshal more than 200,000 independentprocessor cores, and systems with many millions of cores are expected soon. There is essentially no alternative to - main decomposition as a stratagem for parallelization at such scales. Contributions from mathematicians, computerscientists, engineers,and scientists are together n- essary in addressing the challenge of scale, and all are important to this conference.
Download or read book Domain Decomposition Methods in Science and Engineering XXIV written by Petter E. Bjørstad and published by Springer. This book was released on 2019-01-05 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: These are the proceedings of the 24th International Conference on Domain Decomposition Methods in Science and Engineering, which was held in Svalbard, Norway in February 2017. Domain decomposition methods are iterative methods for solving the often very large systems of equations that arise when engineering problems are discretized, frequently using finite elements or other modern techniques. These methods are specifically designed to make effective use of massively parallel, high-performance computing systems. The book presents both theoretical and computational advances in this domain, reflecting the state of art in 2017.
Download or read book Domain Decomposition Methods in Science and Engineering XXIII written by Chang-Ock Lee and published by Springer. This book was released on 2017-03-15 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of papers presented at the 23rd International Conference on Domain Decomposition Methods in Science and Engineering, held on Jeju Island, Korea on July 6-10, 2015. Domain decomposition methods solve boundary value problems by splitting them into smaller boundary value problems on subdomains and iterating to coordinate the solution between adjacent subdomains. Domain decomposition methods have considerable potential for a parallelization of the finite element methods, and serve a basis for distributed, parallel computations.
