Computational Molecular Dynamics Challenges Methods Ideas

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Computational Molecular Dynamics Challenges Methods Ideas

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Author : Peter Deuflhard
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Computational Molecular Dynamics Challenges Methods Ideas written by Peter Deuflhard and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.

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.

Computational Methods For Macromolecules Challenges And Applications

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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Computational Methods For Macromolecules Challenges And Applications written by Tamar Schlick and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.

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.

Domain Decomposition Methods For The Numerical Solution Of Partial Differential Equations

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Author : Tarek Mathew
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-25

Domain Decomposition Methods For The Numerical Solution Of Partial Differential Equations written by Tarek Mathew and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-06-25 with Mathematics categories.

Domain decomposition methods are divide and conquer computational methods for the parallel solution of partial differential equations of elliptic or parabolic type. The methodology includes iterative algorithms, and techniques for non-matching grid discretizations and heterogeneous approximations. This book serves as a matrix oriented introduction to domain decomposition methodology. A wide range of topics are discussed include hybrid formulations, Schwarz, and many more.

Meshfree Methods For Partial Differential Equations V

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Author : Michael Griebel
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-11-04

Meshfree Methods For Partial Differential Equations V written by Michael Griebel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-11-04 with Mathematics categories.

The numerical treatment of partial differential equations with particle methods and meshfree discretization techniques is an extremely active research field, both in the mathematics and engineering communities. Meshfree methods are becoming increasingly mainstream in various applications. Due to their independence of a mesh, particle schemes and meshfree methods can deal with large geometric changes of the domain more easily than classical discretization techniques. Furthermore, meshfree methods offer a promising approach for the coupling of particle models to continuous models. This volume of LNCSE is a collection of the papers from the proceedings of the Fifth International Workshop on Meshfree Methods, held in Bonn in August 2009. The articles address the different meshfree methods and their use in applied mathematics, physics and engineering. The volume is intended to foster this highly active and exciting area of interdisciplinary research and to present recent advances and findings in this field.

Encyclopedia Of Chemical Physics And Physical Chemistry

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Author : John H. Moore
language : en
Publisher: CRC Press
Release Date : 2023-07-03

Encyclopedia Of Chemical Physics And Physical Chemistry written by John H. Moore and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-03 with Science categories.

The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.

Numerical Techniques For Global Atmospheric Models

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Author : Peter H. Lauritzen
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-03-29

Numerical Techniques For Global Atmospheric Models written by Peter H. Lauritzen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-03-29 with Mathematics categories.

This book surveys recent developments in numerical techniques for global atmospheric models. It is based upon a collection of lectures prepared by leading experts in the field. The chapters reveal the multitude of steps that determine the global atmospheric model design. They encompass the choice of the equation set, computational grids on the sphere, horizontal and vertical discretizations, time integration methods, filtering and diffusion mechanisms, conservation properties, tracer transport, and considerations for designing models for massively parallel computers. A reader interested in applied numerical methods but also the many facets of atmospheric modeling should find this book of particular relevance.

A Primer On Scientific Programming With Python

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Author : Hans Petter Langtangen
language : en
Publisher: Springer
Release Date : 2016-07-28

A Primer On Scientific Programming With Python written by Hans Petter Langtangen and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-07-28 with Computers categories.

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

Multiscale Modeling And Simulation In Science

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Author : Björn Engquist
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-02-11

Multiscale Modeling And Simulation In Science written by Björn Engquist and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-11 with Computers categories.

Most problems in science involve many scales in time and space. An example is turbulent ?ow where the important large scale quantities of lift and drag of a wing depend on the behavior of the small vortices in the boundarylayer. Another example is chemical reactions with concentrations of the species varying over seconds and hours while the time scale of the oscillations of the chemical bonds is of the order of femtoseconds. A third example from structural mechanics is the stress and strain in a solid beam which is well described by macroscopic equations but at the tip of a crack modeling details on a microscale are needed. A common dif?culty with the simulation of these problems and many others in physics, chemistry and biology is that an attempt to represent all scales will lead to an enormous computational problem with unacceptably long computation times and large memory requirements. On the other hand, if the discretization at a coarse level ignoresthe?nescale informationthenthesolutionwillnotbephysicallymeaningful. The in?uence of the ?ne scales must be incorporated into the model. This volume is the result of a Summer School on Multiscale Modeling and S- ulation in Science held at Boso ¤n, Lidingo ¤ outside Stockholm, Sweden, in June 2007. Sixty PhD students from applied mathematics, the sciences and engineering parti- pated in the summer school.

Meshfree Methods For Partial Differential Equations Iii

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Author : Michael Griebel
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-07-18

Meshfree Methods For Partial Differential Equations Iii written by Michael Griebel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-07-18 with Mathematics categories.

Meshfree methods for the numerical solution of partial differential equations are becoming more and more mainstream in many areas of applications. This volume represents the state-of-the-art in meshfree methods. It consists of articles which address the different meshfree techniques, their mathematical properties and their application in applied mathematics, physics and engineering.

Domain Decomposition Methods In Science And Engineering Xvi

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Author : Olof Widlund
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-07-30

Domain Decomposition Methods In Science And Engineering Xvi written by Olof Widlund and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-07-30 with Technology & Engineering categories.

Domain decomposition is an active research area concerned with the development, analysis, and implementation of coupling and decoupling strategies in mathematical and computational models of natural and engineered systems. The present volume sets forth new contributions in areas of numerical analysis, computer science, scientific and industrial applications, and software development.