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%%%%%%%%%%%%%%%%%%%%%%acknow.tex%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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\extrachap{Acknowledgements} | ||
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Use the template \emph{acknow.tex} together with the Springer document class SVMono (monograph-type books) or SVMult (edited books) if you prefer to set your acknowledgement section as a separate chapter instead of including it as last part of your preface. | ||
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Lists of abbreviations\index{acronyms, list of}, symbols\index{symbols, list of} and the like are easily formatted with the help of the Springer-enhanced \verb|description| environment. | ||
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\begin{description}[CABR] | ||
\item[ABC]{Spelled-out abbreviation and definition} | ||
\item[BABI]{Spelled-out abbreviation and definition} | ||
\item[CABR]{Spelled-out abbreviation and definition} | ||
\end{description} |
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\begin{dedication} | ||
Use the template \emph{dedic.tex} together with the Springer document class SVMono for monograph-type books or SVMult for contributed volumes to style a quotation or a dedication\index{dedication} at the very beginning of your book in the Springer layout | ||
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\preface | ||
% last update : 24/8/2013 mhj | ||
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\begin{quotation} | ||
So, ultimately, in order to understand nature it may be necessary to | ||
have a deeper understanding of mathematical relationships. But the | ||
real reason is that the subject is enjoyable, and although we humans | ||
cut nature up in different ways, and we have different courses in | ||
different departments, such compartmentalization is really artificial, | ||
and we should take our intellectual pleasures where we find them. | ||
{\em Richard Feynman, The Laws of Thermodynamics.} | ||
\end{quotation} | ||
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Why a preface you may ask? Isn't that just a mere exposition of a | ||
raison d'$\mathrm{\hat{e}}$tre of an author's choice of material, | ||
preferences, biases, teaching philosophy etc.? To a large extent I | ||
can answer in the affirmative to that. A preface ought to be personal. | ||
Indeed, what you will see in the various chapters of these notes | ||
represents how I perceive computational physics should be taught. | ||
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This set of lecture notes serves the scope of presenting to you and | ||
train you in an algorithmic approach to problems in the sciences, | ||
represented here by the unity of three disciplines, physics, | ||
mathematics and informatics. This trinity outlines the emerging field | ||
of computational physics. | ||
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Our insight in a physical system, combined with numerical mathematics | ||
gives us the rules for setting up an algorithm, viz.~a set of rules | ||
for solving a particular problem. Our understanding of the physical | ||
system under study is obviously gauged by the natural laws at play, | ||
the initial conditions, boundary conditions and other external | ||
constraints which influence the given system. Having spelled out the | ||
physics, for example in the form of a set of coupled partial | ||
differential equations, we need efficient numerical methods in order | ||
to set up the final algorithm. This algorithm is in turn coded into a | ||
computer program and executed on available computing facilities. To | ||
develop such an algorithmic approach, you will be exposed to several | ||
physics cases, spanning from the classical pendulum to quantum | ||
mechanical systems. We will also present some of the most popular | ||
algorithms from numerical mathematics used to solve a plethora of | ||
problems in the sciences. Finally we will codify these algorithms | ||
using some of the most widely used programming languages, presently C, | ||
C++ and Fortran and its most recent standard Fortran | ||
2008\footnote{Throughout this text we refer to Fortran 2008 as | ||
Fortran, implying the latest standard.}. However, a high-level and fully | ||
object-oriented language like Python is now emerging as a good | ||
alternative although C++ and Fortran still outperform Python when it | ||
comes to computational speed. In this text we offer an approach where | ||
one can write all programs in C/C++ or Fortran. We will also show you | ||
how to develop large programs in Python interfacing C++ and/or Fortran | ||
functions for those parts of the program which are CPU intensive. | ||
Such an approach allows you to structure the flow of data in a | ||
high-level language like Python while tasks of a mere repetitive and | ||
CPU intensive nature are left to low-level languages like C++ or | ||
Fortran. Python allows you also to smoothly interface your program | ||
with other software, such as plotting programs or operating system | ||
instructions. A typical Python program you may end up writing contains | ||
everything from compiling and running your codes to preparing the body | ||
of a file for writing up your report. | ||
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Computer simulations are nowadays an integral part of contemporary | ||
basic and applied research in the sciences. Computation is becoming | ||
as important as theory and experiment. In physics, computational | ||
physics, theoretical physics and experimental physics are all equally | ||
important in our daily research and studies of physical | ||
systems. Physics is the unity of theory, experiment and | ||
computation\footnote{We mentioned previously the trinity of physics, | ||
mathematics and informatics. Viewing physics as the trinity of theory, | ||
experiment and simulations is yet another example. It is obviously | ||
tempting to go beyond the sciences. History shows that triunes, | ||
trinities and for example triple deities permeate the Indo-European | ||
cultures (and probably all human cultures), from the ancient Celts and | ||
Hindus to modern days. The ancient Celts revered many such trinues, | ||
their world was divided into earth, sea and air, nature was divided in | ||
animal, vegetable and mineral and the cardinal colours were red, | ||
yellow and blue, just to mention a few. As a curious digression, it | ||
was a Gaulish Celt, Hilary, philosopher and bishop of Poitiers (AD | ||
315-367) in his work {\em De Trinitate} who formulated the Holy | ||
Trinity concept of Christianity, perhaps in order to accomodate | ||
millenia of human divination practice.}. Moreover, the ability "to | ||
compute" forms part of the essential repertoire of research | ||
scientists. Several new fields within computational science have | ||
emerged and strengthened their positions in the last years, such as | ||
computational materials science, bioinformatics, computational | ||
mathematics and mechanics, computational chemistry and physics and so | ||
forth, just to mention a few. These fields underscore the importance | ||
of simulations as a means to gain novel insights into physical | ||
systems, especially for those cases where no analytical solutions can | ||
be found or an experiment is too complicated or expensive to carry | ||
out. To be able to simulate large quantal systems with many degrees | ||
of freedom such as strongly interacting electrons in a quantum dot | ||
will be of great importance for future directions in novel fields like | ||
nano-techonology. This ability often combines knowledge from many | ||
different subjects, in our case essentially from the physical | ||
sciences, numerical mathematics, computing languages, topics from | ||
high-performace computing and some knowledge of computers. | ||
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In 1999, when I started this course at the department of physics in | ||
Oslo, computational physics and computational science in general were | ||
still perceived by the majority of physicists and scientists as topics | ||
dealing with just mere tools and number crunching, and not as subjects | ||
of their own. The computational background of most students enlisting | ||
for the course on computational physics could span from dedicated | ||
hackers and computer freaks to people who basically had never used a | ||
PC. The majority of undergraduate and graduate students had a very | ||
rudimentary knowledge of computational techniques and methods. | ||
Questions like 'do you know of better methods for numerical | ||
integration than the trapezoidal rule' were not uncommon. I do happen | ||
to know of colleagues who applied for time at a supercomputing centre | ||
because they needed to invert matrices of the size of $10^4\times | ||
10^4$ since they were using the trapezoidal rule to compute | ||
integrals. With Gaussian quadrature this dimensionality was easily | ||
reduced to matrix problems of the size of $10^2\times 10^2$, with much | ||
better precision. | ||
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More than a decade later most students have now been exposed to a | ||
fairly uniform introduction to computers, basic programming skills and | ||
use of numerical exercises. Practically every undergraduate student | ||
in physics has now made a Matlab or Maple simulation of for example | ||
the pendulum, with or without chaotic motion. Nowadays most of you | ||
are familiar, through various undergraduate courses in physics and | ||
mathematics, with interpreted languages such as Maple, Matlab and/or | ||
Mathematica. In addition, the interest in scripting languages such as | ||
Python or Perl has increased considerably in recent years. The modern | ||
programmer would typically combine several tools, computing | ||
environments and programming languages. A typical example is the | ||
following. Suppose you are working on a project which demands | ||
extensive visualizations of the results. To obtain these results, that | ||
is to solve a physics problems like obtaining the density profile of a | ||
Bose-Einstein condensate, you need however a program which is fairly | ||
fast when computational speed matters. In this case you would most | ||
likely write a high-performance computing program using Monte Carlo | ||
methods in languages which are tailored for that. These are | ||
represented by programming languages like Fortran and C++. However, | ||
to visualize the results you would find interpreted languages like | ||
Matlab or scripting languages like Python extremely suitable for your | ||
tasks. You will therefore end up writing for example a script in | ||
Matlab which calls a Fortran or C++ program where the number crunching | ||
is done and then visualize the results of say a wave equation solver | ||
via Matlab's large library of visualization tools. Alternatively, you | ||
could organize everything into a Python or Perl script which does | ||
everything for you, calls the Fortran and/or C++ programs and performs | ||
the visualization in Matlab or Python. Used correctly, these tools, | ||
spanning from scripting languages to high-performance computing | ||
languages and vizualization programs, speed up your capability to | ||
solve complicated problems. Being multilingual is thus an advantage | ||
which not only applies to our globalized modern society but to | ||
computing environments as well. This text shows you how to use C++ | ||
and Fortran as programming languages. | ||
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There is however more to the picture than meets the eye. Although | ||
interpreted languages like Matlab, Mathematica and Maple allow you | ||
nowadays to solve very complicated problems, and high-level languages | ||
like Python can be used to solve computational problems, computational | ||
speed and the capability to write an efficient code are topics which | ||
still do matter. To this end, the majority of scientists still use | ||
languages like C++ and Fortran to solve scientific problems. When you | ||
embark on a master or PhD thesis, you will most likely meet these | ||
high-performance computing languages. This course emphasizes thus the | ||
use of programming languages like Fortran, Python and C++ instead of | ||
interpreted ones like Matlab or Maple. You should however note that | ||
there are still large differences in computer time between for example | ||
numerical Python and a corresponding C++ program for many numerical | ||
applications in the physical sciences, with a code in C++ or Fortran | ||
being the fastest. | ||
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Computational speed is not the only reason for this choice of | ||
programming languages. Another important reason is that we feel that | ||
at a certain stage one needs to have some insights into the algorithm | ||
used, its stability conditions, possible pitfalls like loss of | ||
precision, ranges of applicability, the possibility to improve the | ||
algorithm and taylor it to special purposes etc etc. One of our major | ||
aims here is to present to you what we would dub 'the algorithmic | ||
approach', a set of rules for doing mathematics or a precise | ||
description of how to solve a problem. To device an algorithm and | ||
thereafter write a code for solving physics problems is a marvelous | ||
way of gaining insight into complicated physical systems. The | ||
algorithm you end up writing reflects in essentially all cases your | ||
own understanding of the physics and the mathematics (the way you | ||
express yourself) of the problem. We do therefore devote quite some | ||
space to the algorithms behind various functions presented in the | ||
text. Especially, insight into how errors propagate and how to avoid | ||
them is a topic we would like you to pay special attention to. Only | ||
then can you avoid problems like underflow, overflow and loss of | ||
precision. Such a control is not always achievable with interpreted | ||
languages and canned functions where the underlying algorithm and/or | ||
code is not easily accesible. Although we will at various stages | ||
recommend the use of library routines for say linear | ||
algebra\footnote{Such library functions are often taylored to a given | ||
machine's architecture and should accordingly run faster than user | ||
provided ones.}, our belief is that one should understand what the | ||
given function does, at least to have a mere idea. With such a | ||
starting point, we strongly believe that it can be easier to develope | ||
more complicated programs on your own using Fortran, C++ or Python. | ||
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We have several other aims as well, namely: | ||
\begin{itemize} | ||
\item We would like to give you an opportunity to gain a | ||
deeper understanding of the physics you have learned in other | ||
courses. In most courses one is normally confronted with simple | ||
systems which provide exact solutions and mimic to a certain | ||
extent the realistic cases. Many are however the comments like | ||
'why can't we do something else than the particle in a box | ||
potential?'. In several of the projects we hope to present some | ||
more 'realistic' cases to solve by various numerical | ||
methods. This also means that we wish to give examples of how | ||
physics can be applied in a much broader context than it is | ||
discussed in the traditional physics undergraduate curriculum. | ||
\item To encourage you to "discover" physics in a way similar to how | ||
researchers learn in the context of research. | ||
\item Hopefully also to introduce numerical methods and new areas of physics that | ||
can be studied with the methods discussed. | ||
\item To teach structured programming in the context of doing science. | ||
\item The projects we propose are meant to mimic to a certain extent | ||
the situation encountered during a thesis or project work. You | ||
will tipically have at your disposal 2-3 weeks to solve | ||
numerically a given project. In so doing you may need to do a | ||
literature study as well. Finally, we would like you to write a | ||
report for every project. | ||
\end{itemize} | ||
Our overall goal is to encourage you to learn about science through | ||
experience and by asking questions. Our objective is always | ||
understanding and the purpose of computing is further insight, not | ||
mere numbers! Simulations can often be considered as | ||
experiments. Rerunning a simulation need not be as costly as rerunning | ||
an experiment. | ||
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Needless to say, these lecture notes are upgraded continuously, from | ||
typos to new input. And we do always benefit from your comments, | ||
suggestions and ideas for making these notes better. It's through the | ||
scientific discourse and critics we advance. Moreover, I have | ||
benefitted immensely from many discussions with fellow colleagues and | ||
students. In particular I must mention Hans Petter Langtangen, Anders | ||
Malthe-S\o renssen, Knut M\o rken and \O yvind Ryan, whose input | ||
during the last fifteen years has considerably improved these lecture | ||
notes. Furthermore, the time we have spent and keep spending together | ||
on the Computing in Science Education project at the University, is | ||
just marvelous. Thanks so much. Concerning the Computing in Science | ||
Education initiative, you can read more | ||
at \url{http://www.mn.uio.no/english/about/collaboration/cse/}. | ||
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Finally, I would like to add a petit note on referencing. These notes | ||
have evolved over many years and the idea is that they should end up | ||
in the format of a web-based learning environment for doing | ||
computational science. It will be fully free and hopefully represent a | ||
much more efficient way of conveying teaching material than | ||
traditional textbooks. I have not yet settled on a specific format, | ||
so any input is welcome. At present however, it is very easy for me to | ||
upgrade and improve the material on say a yearly basis, from simple | ||
typos to adding new material. When accessing the web page of the | ||
course, you will have noticed that you can obtain all source files for | ||
the programs discussed in the text. Many people have thus written to | ||
me about how they should properly reference this material and whether | ||
they can freely use it. My answer is rather simple. You are | ||
encouraged to use these codes, modify them, include them in | ||
publications, thesis work, your lectures etc. As long as your use is | ||
part of the dialectics of science you can use this material freely. | ||
However, since many weekends have elapsed in writing several of these | ||
programs, testing them, sweating over bugs, swearing in front of a | ||
f*@?\%g code which didn't compile properly ten minutes before monday | ||
morning's eight o'clock lecture etc etc, I would dearly appreciate in | ||
case you find these codes of any use, to reference them properly. That | ||
can be done in a simple way, refer to M.~Hjorth-Jensen, {\em | ||
Computational Physics}, University of Oslo (2013). The weblink to the | ||
course should also be included. Hope it is not too much to ask | ||
for. Enjoy! |