Computational Molecular Dynamics Challenges Methods Ideas

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Computational Molecular Dynamics: Challenges, Methods, Ideas

Peter Deuflhard,Jan Hermans,Benedict Leimkuhler,Alan E. Mark,Sebastian Reich,Robert D. Skeel
Computational Molecular Dynamics Challenges Methods Ideas Book PDF

Author : Peter Deuflhard,Jan Hermans,Benedict Leimkuhler,Alan E. Mark,Sebastian Reich,Robert D. Skeel
Publisher : Springer Science & Business Media
Page : 500 pages
File Size : 44,7 Mb
Release : 2012-12-06
Category : Mathematics
ISBN : 9783642583605

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Computational Molecular Dynamics: Challenges, Methods, Ideas by Peter Deuflhard,Jan Hermans,Benedict Leimkuhler,Alan E. Mark,Sebastian Reich,Robert D. Skeel Pdf

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

Tamar Schlick,Hin H. Gan
Computational Methods for Macromolecules Challenges and Applications Book PDF

Author : Tamar Schlick,Hin H. Gan
Publisher : Springer Science & Business Media
Page : 504 pages
File Size : 41,5 Mb
Release : 2012-12-06
Category : Mathematics
ISBN : 9783642560804

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Computational Methods for Macromolecules: Challenges and Applications by Tamar Schlick,Hin H. Gan Pdf

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.

Computational Chemistry

Philippe G. Ciarlet,Jacques-Louis Lions
Computational Chemistry Book PDF

Author : Philippe G. Ciarlet,Jacques-Louis Lions
Publisher : Gulf Professional Publishing
Page : 928 pages
File Size : 54,8 Mb
Release : 1990
Category : Mathematics
ISBN : 0444512489

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Computational Chemistry by Philippe G. Ciarlet,Jacques-Louis Lions Pdf

Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.

Topics in Computational Wave Propagation

Mark Ainsworth,Penny Davies,Dugald B. Duncan,Paul A Martin,Bryan Rynne
Topics in Computational Wave Propagation Book PDF

Author : Mark Ainsworth,Penny Davies,Dugald B. Duncan,Paul A Martin,Bryan Rynne
Publisher : Springer Science & Business Media
Page : 408 pages
File Size : 43,7 Mb
Release : 2012-12-06
Category : Mathematics
ISBN : 9783642554834

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Topics in Computational Wave Propagation by Mark Ainsworth,Penny Davies,Dugald B. Duncan,Paul A Martin,Bryan Rynne Pdf

These ten detailed and authoritative survey articles on numerical methods for direct and inverse wave propagation problems are written by leading experts. Researchers and practitioners in computational wave propagation, from postgraduate level onwards, will find the breadth and depth of coverage of recent developments a valuable resource. The articles describe a wide range of topics on the application and analysis of methods for time and frequency domain PDE and boundary integral formulations of wave propagation problems. Electromagnetic, seismic and acoustic equations are considered. Recent developments in methods and analysis ranging from finite differences to hp-adaptive finite elements, including high-accuracy and fast methods are described with extensive references.

Advanced Topics in Computational Partial Differential Equations

Hans Petter Langtangen,Aslak Tveito
Advanced Topics in Computational Partial Differential Equations Book PDF

Author : Hans Petter Langtangen,Aslak Tveito
Publisher : Springer Science & Business Media
Page : 676 pages
File Size : 50,6 Mb
Release : 2012-09-22
Category : Mathematics
ISBN : 9783642182372

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Advanced Topics in Computational Partial Differential Equations by Hans Petter Langtangen,Aslak Tveito Pdf

A gentle introduction to advanced topics such as parallel computing, multigrid methods, and special methods for systems of PDEs. The goal of all chapters is to ‘compute’ solutions to problems, hence algorithmic and software issues play a central role. All software examples use the Diffpack programming environment - some experience with Diffpack is required. There are also some chapters covering complete applications, i.e., the way from a model, expressed as systems of PDEs, through to discretization methods, algorithms, software design, verification, and computational examples. Suitable for readers with a background in basic finite element and finite difference methods for partial differential equations.

Analysis, Modeling and Simulation of Multiscale Problems

Alexander Mielke
Analysis Modeling and Simulation of Multiscale Problems Book PDF

Author : Alexander Mielke
Publisher : Springer Science & Business Media
Page : 704 pages
File Size : 49,9 Mb
Release : 2006-10-14
Category : Mathematics
ISBN : 9783540356578

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Analysis, Modeling and Simulation of Multiscale Problems by Alexander Mielke Pdf

This book reports recent mathematical developments in the Programme "Analysis, Modeling and Simulation of Multiscale Problems", which started as a German research initiative in 2006. Multiscale problems occur in many fields of science, such as microstructures in materials, sharp-interface models, many-particle systems and motions on different spatial and temporal scales in quantum mechanics or in molecular dynamics. The book presents current mathematical foundations of modeling, and proposes efficient numerical treatment.

Challenges in Scientific Computing - CISC 2002

Eberhard Baensch
Challenges in Scientific Computing CISC 2002 Book PDF

Author : Eberhard Baensch
Publisher : Springer Science & Business Media
Page : 300 pages
File Size : 41,9 Mb
Release : 2012-12-06
Category : Mathematics
ISBN : 9783642190148

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Challenges in Scientific Computing - CISC 2002 by Eberhard Baensch Pdf

The conference Challenges In Scientific Computing (CISC 2002) took place from October, 2 to 5, 2002. The hosting institution was the Weierstrass Insti tute for Applied Analysis and Stochastics (WIAS) in Berlin, Germany. The main purpose of this meeting was to draw together researchers working in the fields of numerical analysis and scientific computing with a common interest in the numerical treatment and the computational solution of systems of nonlinear partial differential equations arising from applications of physical and engineering problems. The main focus of the conference was on the problem class of non linear transport/diffusion/reaction systems, chief amongst these being: the Navier-Stokes equations, semiconductor-device equations and porous media flow problems. The emphasis was on unsolved problems, challenging open questions from applications and assessing the various numerical methods used to handle them, rather than concentrate on accurate results from "solved" problems. Thanks to the participants it was an interesting meeting. The presentations stimulated exchanging ideas and lively discussions. This proceedings comprises 13 papers form the conference, ranging from numerical methods for flow problems, multigrid methods, semiconductor and microwave simulation, solution methods, finite element analysis to software aspects. This interesting conference would not have been possible without the help of the staff of the WIAS. I thank all participants, and all our supporters, especially those not onstage, for making the conference a success.

Eigenvalue Problems: Algorithms, Software and Applications in Petascale Computing

Tetsuya Sakurai,Shao-Liang Zhang,Toshiyuki Imamura,Yusaku Yamamoto,Yoshinobu Kuramashi,Takeo Hoshi
Eigenvalue Problems Algorithms Software and Applications in Petascale Computing Book PDF

Author : Tetsuya Sakurai,Shao-Liang Zhang,Toshiyuki Imamura,Yusaku Yamamoto,Yoshinobu Kuramashi,Takeo Hoshi
Publisher : Springer
Page : 313 pages
File Size : 50,7 Mb
Release : 2018-01-03
Category : Computers
ISBN : 9783319624266

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Eigenvalue Problems: Algorithms, Software and Applications in Petascale Computing by Tetsuya Sakurai,Shao-Liang Zhang,Toshiyuki Imamura,Yusaku Yamamoto,Yoshinobu Kuramashi,Takeo Hoshi Pdf

This book provides state-of-the-art and interdisciplinary topics on solving matrix eigenvalue problems, particularly by using recent petascale and upcoming post-petascale supercomputers. It gathers selected topics presented at the International Workshops on Eigenvalue Problems: Algorithms; Software and Applications, in Petascale Computing (EPASA2014 and EPASA2015), which brought together leading researchers working on the numerical solution of matrix eigenvalue problems to discuss and exchange ideas – and in so doing helped to create a community for researchers in eigenvalue problems. The topics presented in the book, including novel numerical algorithms, high-performance implementation techniques, software developments and sample applications, will contribute to various fields that involve solving large-scale eigenvalue problems.

Frontiers and Challenges in Warm Dense Matter

Frank Graziani,Michael P. Desjarlais,Ronald Redmer,Samuel B. Trickey
Frontiers and Challenges in Warm Dense Matter Book PDF

Author : Frank Graziani,Michael P. Desjarlais,Ronald Redmer,Samuel B. Trickey
Publisher : Springer Science & Business
Page : 294 pages
File Size : 49,7 Mb
Release : 2014-04-28
Category : Computers
ISBN : 9783319049120

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Frontiers and Challenges in Warm Dense Matter by Frank Graziani,Michael P. Desjarlais,Ronald Redmer,Samuel B. Trickey Pdf

Warm Dense Matter (WDM) occupies a loosely defined region of phase space intermediate between solid, liquid, gas, and plasma, and typically shares characteristics of two or more of these phases. WDM is generally associated with the combination of strongly coupled ions and moderately degenerate electrons, and careful attention to quantum physics and electronic structure is essential. The lack of a small perturbation parameter greatly limits approximate attempts at its accurate description. Since WDM resides at the intersection of solid state and high energy density physics, many high energy density physics (HEDP) experiments pass through this difficult region of phase space. Thus, understanding and modeling WDM is key to the success of experiments on diverse facilities. These include the National Ignition Campaign centered on the National Ignition Facility (NIF), pulsed-power driven experiments on the Z machine, ion-beam-driven WDM experiments on the NDCX-II, and fundamental WDM research at the Linear Coherent Light Source (LCLS). Warm Dense Matter is also ubiquitous in planetary science and astrophysics, particularly with respect to unresolved questions concerning the structure and age of the gas giants, the nature of exosolar planets, and the cosmochronology of white dwarf stars. In this book we explore established and promising approaches to the modeling of WDM, foundational issues concerning the correct theoretical description of WDM, and the challenging practical issues of numerically modeling strongly coupled systems with many degrees of freedom.

Numerical Challenges in Lattice Quantum Chromodynamics

Andreas Frommer,Thomas Lippert,Bjoern Medeke,Klaus Schilling
Numerical Challenges in Lattice Quantum Chromodynamics Book PDF

Author : Andreas Frommer,Thomas Lippert,Bjoern Medeke,Klaus Schilling
Publisher : Springer Science & Business Media
Page : 197 pages
File Size : 42,7 Mb
Release : 2012-12-06
Category : Mathematics
ISBN : 9783642583339

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Numerical Challenges in Lattice Quantum Chromodynamics by Andreas Frommer,Thomas Lippert,Bjoern Medeke,Klaus Schilling Pdf

Lattice gauge theory is a fairly young research area in Theoretical Particle Physics. It is of great promise as it offers the framework for an ab-initio treatment of the nonperturbative features of strong interactions. Ever since its adolescence the simulation of quantum chromodynamics has attracted the interest of numerical analysts and there is growing interdisciplinary engage ment between theoretical physicists and applied mathematicians to meet the grand challenges of this approach. This volume contains contributions of the interdisciplinary workshop "Nu merical Challenges in Lattice Quantum Chromo dynamics" that the Institute of Applied Computer Science (IAI) at Wuppertal University together with the Von-Neumann-Institute-for-Computing (NIC) organized in August 1999. The purpose of the workshop was to offer a platform for the exchange of key ideas between lattice QCD and numerical analysis communities. In this spirit leading experts from both fields have put emphasis to transcend the barriers between the disciplines. The meetings was focused on the following numerical bottleneck problems: A standard topic from the infancy of lattice QCD is the computation of Green's functions, the inverse of the Dirac operator. One has to solve huge sparse linear systems in the limit of small quark masses, corresponding to high condition numbers of the Dirac matrix. Closely related is the determination of flavor-singlet observables which came into focus during the last years.

Building Bridges: Connections and Challenges in Modern Approaches to Numerical Partial Differential Equations

Gabriel R. Barrenechea,Franco Brezzi,Andrea Cangiani,Emmanuil H. Georgoulis
Building Bridges Connections and Challenges in Modern Approaches to Numerical Partial Differential Equations Book PDF

Author : Gabriel R. Barrenechea,Franco Brezzi,Andrea Cangiani,Emmanuil H. Georgoulis
Publisher : Springer
Page : 433 pages
File Size : 54,8 Mb
Release : 2016-10-03
Category : Computers
ISBN : 9783319416403

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Building Bridges: Connections and Challenges in Modern Approaches to Numerical Partial Differential Equations by Gabriel R. Barrenechea,Franco Brezzi,Andrea Cangiani,Emmanuil H. Georgoulis Pdf

This volume contains contributed survey papers from the main speakers at the LMS/EPSRC Symposium “Building bridges: connections and challenges in modern approaches to numerical partial differential equations”. This meeting took place in July 8-16, 2014, and its main purpose was to gather specialists in emerging areas of numerical PDEs, and explore the connections between the different approaches. The type of contributions ranges from the theoretical foundations of these new techniques, to the applications of them, to new general frameworks and unified approaches that can cover one, or more than one, of these emerging techniques.

Computational Mathematics Driven by Industrial Problems

R. Burkard,P. Deuflhard,A. Jameson,J.-L. Lions,G. Strang
Computational Mathematics Driven by Industrial Problems Book PDF

Author : R. Burkard,P. Deuflhard,A. Jameson,J.-L. Lions,G. Strang
Publisher : Springer
Page : 420 pages
File Size : 45,8 Mb
Release : 2007-05-06
Category : Computers
ISBN : 9783540449768

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Computational Mathematics Driven by Industrial Problems by R. Burkard,P. Deuflhard,A. Jameson,J.-L. Lions,G. Strang Pdf

These lecture notes by very authoritative scientists survey recent advances of mathematics driven by industrial application showing not only how mathematics is applied to industry but also how mathematics has drawn benefit from interaction with real-word problems. The famous David Report underlines that innovative high technology depends crucially for its development on innovation in mathematics. The speakers include three recent presidents of ECMI, one of ECCOMAS (in Europe) and the president of SIAM.

Molecular Dynamics

Ben Leimkuhler,Charles Matthews
Molecular Dynamics Book PDF

Author : Ben Leimkuhler,Charles Matthews
Publisher : Springer
Page : 443 pages
File Size : 44,9 Mb
Release : 2015-05-18
Category : Mathematics
ISBN : 9783319163758

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Molecular Dynamics by Ben Leimkuhler,Charles Matthews Pdf

This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method.

Computational Fluid Dynamics for Sport Simulation

Martin Peters
Computational Fluid Dynamics for Sport Simulation Book PDF

Author : Martin Peters
Publisher : Springer Science & Business Media
Page : 142 pages
File Size : 55,6 Mb
Release : 2009-11-26
Category : Computers
ISBN : 9783642044663

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Computational Fluid Dynamics for Sport Simulation by Martin Peters Pdf

All over the world sport plays a prominent role in society: as a leisure activity for many, as an ingredient of culture, as a business and as a matter of national prestige in such major events as the World Cup in soccer or the Olympic Games. Hence, it is not surprising that science has entered the realm of sports, and, in particular, that computer simulation has become highly relevant in recent years. This is explored in this book by choosing five different sports as examples, demonstrating that computational science and engineering (CSE) can make essential contributions to research on sports topics on both the fundamental level and, eventually, by supporting athletes’ performance.

Uncertainty Quantification in Computational Fluid Dynamics

Hester Bijl,Didier Lucor,Siddhartha Mishra,Christoph Schwab
Uncertainty Quantification in Computational Fluid Dynamics Book PDF

Author : Hester Bijl,Didier Lucor,Siddhartha Mishra,Christoph Schwab
Publisher : Springer Science & Business Media
Page : 347 pages
File Size : 51,7 Mb
Release : 2013-09-20
Category : Mathematics
ISBN : 9783319008851

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Uncertainty Quantification in Computational Fluid Dynamics by Hester Bijl,Didier Lucor,Siddhartha Mishra,Christoph Schwab Pdf

Fluid flows are characterized by uncertain inputs such as random initial data, material and flux coefficients, and boundary conditions. The current volume addresses the pertinent issue of efficiently computing the flow uncertainty, given this initial randomness. It collects seven original review articles that cover improved versions of the Monte Carlo method (the so-called multi-level Monte Carlo method (MLMC)), moment-based stochastic Galerkin methods and modified versions of the stochastic collocation methods that use adaptive stencil selection of the ENO-WENO type in both physical and stochastic space. The methods are also complemented by concrete applications such as flows around aerofoils and rockets, problems of aeroelasticity (fluid-structure interactions), and shallow water flows for propagating water waves. The wealth of numerical examples provide evidence on the suitability of each proposed method as well as comparisons of different approaches.