Author: Christian Lubich
Publisher: European Mathematical Society
ISBN: 9783037190678
Category : Mathematics
Languages : en
Pages : 164
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Book Description
Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations. This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrodinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.
Author: Frerich Keil
Publisher: Springer Science & Business Media
ISBN: 3642601855
Category : Science
Languages : en
Pages : 457
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Book Description
The application of modern methods in numerical mathematics on problems in chemical engineering is essential for designing, analyzing and running chemical processes and even entire plants. Scientific Computing in Chemical Engineering II gives the state of the art from the point of view of numerical mathematicians as well as that of engineers. The present volume as part of a two-volume edition covers topics such as the simulation of reactive flows, reaction engineering, reaction diffusion problems, and molecular properties. The volume is aimed at scientists, practitioners and graduate students in chemical engineering, industrial engineering and numerical mathematics.
Author: Folkmar Bornemann
Publisher: Springer
ISBN: 3540697845
Category : Mathematics
Languages : en
Pages : 166
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Book Description
This book is about the explicit elimination of fast oscillatory scales in dynamical systems, which is important for efficient computer-simulations and our understanding of model hierarchies. The author presents his new direct method, homogenization in time, based on energy principles and weak convergence techniques. How to use this method is shown in several general cases taken from classical and quantum mechanics. The results are applied to special problems from plasma physics, molecular dynamics and quantum chemistry. Background material from functional analysis is provided and explained to make this book accessible for a general audience of graduate students and researchers.
Author: Peter Deuflhard
Publisher: Springer Science & Business Media
ISBN: 3642583601
Category : Mathematics
Languages : en
Pages : 500
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Book Description
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.
Author: Alexander Mielke
Publisher: Springer Science & Business Media
ISBN: 3540356576
Category : Mathematics
Languages : en
Pages : 704
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Book Description
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.
Author: Christian Kuehn
Publisher: Springer
ISBN: 3319123165
Category : Mathematics
Languages : en
Pages : 816
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Book Description
This book provides an introduction to dynamical systems with multiple time scales. The approach it takes is to provide an overview of key areas, particularly topics that are less available in the introductory form. The broad range of topics included makes it accessible for students and researchers new to the field to gain a quick and thorough overview. The first of its kind, this book merges a wide variety of different mathematical techniques into a more unified framework. The book is highly illustrated with many examples and exercises and an extensive bibliography. The target audience of this book are senior undergraduates, graduate students as well as researchers interested in using the multiple time scale dynamics theory in nonlinear science, either from a theoretical or a mathematical modeling perspective.
Author: Arieh Iserles
Publisher: Cambridge University Press
ISBN: 9780521192842
Category : Mathematics
Languages : en
Pages : 614
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Book Description
A high-impact, prestigious, annual publication containing invited surveys by subject leaders: essential reading for all practitioners and researchers.
Author: Haydar Bulgak
Publisher: Springer Science & Business Media
ISBN: 9780792358091
Category : Mathematics
Languages : en
Pages : 376
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Book Description
One of the main ways by which we can understand complex processes is to create computerised numerical simulation models of them. Modern simulation tools are not used only by experts, however, and reliability has therefore become an important issue, meaning that it is not sufficient for a simulation package merely to print out some numbers, claiming them to be the desired results. An estimate of the associated error is also needed. The errors may derive from many sources: errors in the model, errors in discretization, rounding errors, etc. Unfortunately, this situation does not obtain for current packages and there is a great deal of room for improvement. Only if the error can be estimated is it possible to do something to reduce it. The contributions in this book cover many aspects of the subject, the main topics being error estimates and error control in numerical linear algebra algorithms (closely related to the concept of condition numbers), interval arithmetic and adaptivity for continuous models.
Author: Fabien Gatti
Publisher: Springer Science & Business Media
ISBN: 3642452906
Category : Science
Languages : en
Pages : 281
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Book Description
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Author: Giuseppe Gaeta
Publisher: Springer Nature
ISBN: 1071626213
Category : Science
Languages : en
Pages : 601
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Book Description
This volume in the Encyclopedia of Complexity and Systems Science, Second Edition, is devoted to the fundamentals of Perturbation Theory (PT) as well as key applications areas such as Classical and Quantum Mechanics, Celestial Mechanics, and Molecular Dynamics. Less traditional fields of application, such as Biological Evolution, are also discussed. Leading scientists in each area of the field provide a comprehensive picture of the landscape and the state of the art, with the specific goal of combining mathematical rigor, explicit computational methods, and relevance to concrete applications. New to this edition are chapters on Water Waves, Rogue Waves, Multiple Scales methods, legged locomotion, Condensed Matter among others, while all other contributions have been revised and updated. Coverage includes the theory of (Poincare’-Birkhoff) Normal Forms, aspects of PT in specific mathematical settings (Hamiltonian, KAM theory, Nekhoroshev theory, and symmetric systems), technical problems arising in PT with solutions, convergence of series expansions, diagrammatic methods, parametric resonance, systems with nilpotent real part, PT for non-smooth systems, and on PT for PDEs [write out this acronym partial differential equations]. Another group of papers is focused specifically on applications to Celestial Mechanics, Quantum Mechanics and the related semiclassical PT, Quantum Bifurcations, Molecular Dynamics, the so-called choreographies in the N-body problem, as well as Evolutionary Theory. Overall, this unique volume serves to demonstrate the wide utility of PT, while creating a foundation for innovations from a new generation of graduate students and professionals in Physics, Mathematics, Mechanics, Engineering and the Biological Sciences.
