Table Of ContentGraduate Texts in Physics
Martin Oliver Steinhauser
Computational
Multiscale Modeling
of Fluids and Solids
Theory and Applications
Third Edition
Graduate Texts in Physics
Series Editors
Kurt H. Becker, NYU Polytechnic School of Engineering, Brooklyn, NY, USA
Jean-Marc Di Meglio, Matière et Systèmes Complexes, Bâtiment Condorcet,
Université Paris Diderot, Paris, France
Sadri Hassani, Department of Physics, Illinois State University, Normal, IL, USA
Morten Hjorth-Jensen, Department of Physics, Blindern, University of Oslo, Oslo,
Norway
Bill Munro, NTT Basic Research Laboratories, Atsugi, Japan
Richard Needs, Cavendish Laboratory, University of Cambridge, Cambridge, UK
William T. Rhodes, Department of Computer and Electrical Engineering and
Computer Science, Florida Atlantic University, Boca Raton, FL, USA
Susan Scott, Australian National University, Acton, Australia
H. Eugene Stanley, Center for Polymer Studies, Physics Department, Boston
University, Boston, MA, USA
Martin Stutzmann, Walter Schottky Institute, Technical University of Munich,
Garching, Germany
Andreas Wipf, Institute of Theoretical Physics, Friedrich-Schiller-University Jena,
Jena, Germany
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Martin Oliver Steinhauser
Computational Multiscale
Modeling of Fluids
and Solids
Theory and Applications
Third Edition
123
Martin Oliver Steinhauser
Department ofComputer Science
andEngineering
FrankfurtUniversity ofApplied Sciences
Frankfurtam Main,Germany
ISSN 1868-4513 ISSN 1868-4521 (electronic)
Graduate Textsin Physics
ISBN978-3-030-98953-8 ISBN978-3-030-98954-5 (eBook)
https://doi.org/10.1007/978-3-030-98954-5
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To Katrin, Pia and Sven.
Preface to the Third Edition
ShortlyafterthepublicationoftheverysuccessfulsecondeditionofComputational
Multiscale Modeling of Fluids and Solids—Theory and Applications, I was asked
bythepublishertoprepareanextendedthirdeditionwithafocusonusingthebook
asastandardtextinuniversitycoursesoncomputationalsciences.Infact,Imyself
have been using material from the book for several of my courses relating to
computational sciences that I taught during the last decade.
This monograph actually was the first of its kind, summarizing and presenting
both the physical and mathematical foundations of the field of computational
multiscalemodeling,alongwithkeyalgorithms andsourcecodeinasuccinctway
usingaconsistentnotation.Sincethepublicationofthefirstedition,Ihavereceived
numerous email messages with positive comments on the book from researchers
around the world and personal feedback from readers at many international
conferences.
Forthethirdedition,Ihaveagaincompletelyrevisedthewholetext,eliminating
typographicalerrors.Also,allfigureshavebeenrevisedtoachieveaconsistentlook
throughout the book. Several sections on exciting topics in computational science
have been added and so the number of pages has increased by more than 100. In
short, the most important changes for the third edition are:
(cid:129) Many typos have been corrected.
(cid:129) Up-to-date bibliography with now roughly 500 references including the latest
developmentsinthefieldofcomputationalmultiscalemodelingandsimulation.
(cid:129) Restructuring of the chapters to ease the use of the book in standard university
courses.
(cid:129) Summary of key points at the end of each chapter.
(cid:129) A glossary and a large subject index for quickly finding relevant topics in the
book have been added.
The hallmark of a professional computational scientist is the capability to write
herownscientificprogramsinamoderncompiledcomputerlanguageavailableon
supercomputing systems which in almost all cases will be C/C++; viewed on the
assembly level, these two languages are basically the same. Interpreted languages
such as Matlab or Python which have become fashionable also in the natural
sciences during the last 10 years or so are mostly used for analyzing data after the
vii
viii PrefacetotheThirdEdition
number crunching has been done but not for serious scientific computations. The
biggest merit of the latter is the availability of many libraries that make analyzing
data a relatively easy task compared to using Perl or Shell script in a Unix envi-
ronment. The biggest disadvantage of the former is that it is commercial software
and requires (an expensive) license, albeit Octave is a free alternative.
One great advantage of this monograph is that it really focuses on the funda-
mental methods and techniques used in multiscale computational science. Hence,
the presented computational techniques are independent of programming language
trends; they are still up-to-date and will remain so for many years to come as they
present the basic methods and algorithms in the field.
Ihavebeenteachingcomputationalsciencecoursesbasedonthisbookformany
years at the University of Basel in Switzerland, the Albert-Ludwigs University of
Freiburg, Germany, and also for one semester at Oxford University in the UK
beforeIacceptedapostasFullProfessorofComputerScienceandAppliedPhysics
inFrankfurt,Germany.Iamactivelyworkinginthefieldofcomputationalscience
and multiscale modeling, still contributing original research papers. I use various
topics from chapters of this book when teaching the subject of Computational
(Engineering) Science, or when giving programming classes in C/C++, as well as
coursesin Advanced Quantum Mechanics andElectronic StructureTheory.I hope
that the third edition will also find its place on the bookshelves of researchers
aroundtheworldasanadvancedgraduatetextintheareasofMultiscaleModeling
and Computational Materials Science.
Notifyingmeabouttyposinthisbookishighlyappreciatedandyoucandosovia
Research Gate (https://www.researchgate.net/profile/Martin-Steinhauser) or by
sendinganemailtoeithermartin.steinhauser@unibas.chormartin.steinhauser@fb2.
fra-uas.de.
Freiburg, Germany and Martin Oliver Steinhauser
Nanyang Technological University (NTU)
Singapore, Singapore
January 2022
Preface to the Second Edition
The first edition of Computational Multiscale Modeling of Fluids and Solids—
Theory and Applications has been very successful and was well received by the
computational science community worldwide, so a 2nd edition has become nec-
essary eight years after the first edition was published. This monograph actually is
thefirstofitskind,summarizingandpresentingboththephysicalandmathematical
foundations of the field of computational multiscale modeling, along with key
algorithms and source code in a succinct way using a consistent notation. Since
publication of the first edition, I have received numerous email messages with
positive comments on the book from researchers around the world and personal
feedback from readers at many international conferences.
For the second edition, the text and some of the figures have been revised and
typographical errors have been corrected. Vectors are now written in boldface
notation rather than using arrows for indicating that a quantity has several com-
ponents in some vector space. The reason for this change is that the arrow symbol
canbemisleading,asavectorisverygenerallydefinedinmathematicsandusually
referstoacertainalgebraicstructureofaclassofobjectsthatmayormaynothave
anything to do with the notion of a scalar magnitude with direction. Also, at the
beginningofthechaptersIhavenowincludedshortsummariesthatbrieflystatethe
content of the covered material. I hope that this further improves the reading and
learningexperience.Onegreatadvantageofthismonographisthatitreallyfocuses
on the fundamental methods and techniques in multiscale computational science.
Hence,thisworkisstillup-to-dateandwillremainstate-of-the-artformanyyearsto
come as it presents the basic methods and algorithms in the field.
I have been teaching computational science courses based on this book for
several years at the University of Freiburg in Germany and at the University of
Basel inSwitzerland andI hope that this 2nd edition will also find its place onthe
bookshelves of researchers around the world as an advanced graduate text in the
areas of multiscale modeling and computational materials science.
ix
x PrefacetotheSecondEdition
Notifications of typos in the book are highly appreciated and you can do so by
sendinganemailtomartin.steinhauser@unibas.choryoucanreachmevia(https://
www.researchgate.net/profile/Martin-Steinhauser).
Freiburg, Germany and Basel, Switzerland Martin Oliver Steinhauser
July 2016
