Computational Physics 1

Basics
ofComputationalPhysics
 What is Computational Physics?
 Basic computer hardware
 Software 1: operating systems
 Software 2: Programming languages
 Software 3: Problem-solving environment
What does Computational Physics do?
 Atomic Physics studies atoms

 Nuclear Physics studies nuclei
 Plasma Physics studies plasmas
 Solid State Physics studies solids
 Computational physics does not study
computers
2
What is Computational Physics?
“Computational physics is a synthesis of

theoretical analysis, numerical algorithms, and
computer programming.”
What is Computational Physics?
Computational physics is a tool for

solving complex numerical problems in
physics
Example: university physics courses
few analytically
+ = solvable problems
solutions to very
+ = many problems
Why do we need computational physics?
 In physics we answer how nature works.
 Quite often we need equations
(unless you are a poet or a philosopher)
 Using equations we create models to describe
nature
 Exact (analytic) solutions are very rare unless
a model is a very simple one
 We need computational physics when
– we cannot solve problems analytically
– we have too much data to process
Many, if not the most, problems in contemporary

physics could never be solved without 6
computers
Computational physics in contemporary physics
 Numerical calculations: solutions of well defined
mathematical problems to produce numerical solutions
Examples: systems of differential equations, integration,
systems of linear equations.
 Visualization and animation: the human eye + the visual
processing power of the brain = very sophisticated tool
traditional presentation: 2D and 3D plots
New presentations: animation, using colors and textures
 Computer simulation: testing models of nature
Examples: weather forecast.
 Data collection and analysis in experimental research
Example: Lab View
 Symbolic manipulation:
Examples: Maple, Mathematical. 7
Classification of computational models
Deterministic or Stochastic models
Dynamic or Static models

Computer Simulation (few examples)
 Molecular Dynamic Simulation
 Weather forecast
 Design of complex systems (aircrafts)
 Financial markets
 Traffic
 War games
9
Computer simulations for non-linear problems
 Many natural phenomena are nonlinear, and
a small change in a variable might produce
a large effect.
But just few nonlinear problems can be
Solved analytically.
 Interest in systems with many variables or
many degrees of freedom
Computational Physics
is a multidisciplinary field
Computational Physics
s project management
mathematics
physic
computers
Computers
 Hardware
– Amazing progress: two times more
powerful processors in 18 months
(Moore’s law: the number of transistors
per square inch on integrated circuits
doubles every 18 months)
– Do we have twice more results in physics
each 18 months?
 Software
12
Computers in computational physics
13
Basic computer hardware
14
Hardware (internal)
 CPU - central processing unit (speed in GHz),
cache memory: cache 1, cache 2
 RAM -random-access memory (MB or GB)
communication with CPU by bus (MHz)
 PCI – Peripheral Component Interconnect
 USB – Universal Serial Bus
 HDD – Hard Disk Drive (GB)
 Graphic card
 Network Interface (Mb/sec)
15
Hardware (peripheral)
 Keyboard (I/O)
 Mouse (I/O)
 Printer (I/O)
 Monitor (Graphic card)
 Ethernet (network)
 Scanner, external storage, …
Critical hardware for calculations
 Desktops
– CPU
– RAM
 Clusters
– CPU and RAM
– number of CPUs
– fast network communication between
nodes
17
Software
18
Software 1: Operating Systems
Operating system – a set of programs to manage
 Communication between
hardware (device drivers)
 Communication between a user and a computer
 running applications (software)
 File system
 Security
19
Types of Operating Systems
 multi-user: Allows two or more users to run programs at

the same time. Some operating systems permit
hundreds or even thousands of concurrent users.
 multiprocessing: Supports running a program on more
than one CPU.
 multitasking: Allows more than one program to run
concurrently.
 multithreading: Allows different parts of a single
program to run concurrently.
 real time: Responds to input instantly. General-purpose
operating systems, (Windows, Linux are not real-time).
Some of Operating Systems
Alive Dead by now
 Windows  DOS
 Linux  IBM OS/2
 Mac OS  VMS
 UNIX  IBM OS/400
What OS is better for computational
physics?
The answer depends on a problem

 Desktops – Windows, Linux, Mac OS
 Clusters – Linux
 Supercomputers – UNIX, Linux
 Parameters to consider:
– Available hardware, software and
computer codes
– Stability
– Analysis of results and presentation
Software 2: Programming Languages
23
The basic ideas behind
computational physics are
language independent
24
Most common in physics
Fortra C/C++
n
Java
What language to use?
 Choice depends on a problem

– numerical simulation
– system programming
– web programming
 Available libraries and computer codes
 experience
FORTRAN, C/C++, and others
 FORTRAN – legacy! Very many computer
codes and libraries
 FORTRAN – easy-to-learn and easy-to-use
 Normally, scientific C++ programs cannot be
effectively optimized as Fortran programs
(C++ codes run slower - from 10% to 10
times)
 Java and C# poses formal advantages
(however, C++ is rather for industry)
 Scientific software – may solve problems
faster. 28
Software 3: Problem-solving environment
 Maple
 Mathematical
 MathCAD
 Derive
31
Problem-solving environment
 Problem-solving environment is good

for small and medium projects
 Programming with compiled languages
gives more control, power, flexibility for
numerically and logically intensive
tasks
Software 4: Applications
 Graphics
 Spreadsheets
 Word processors
 Internet
 …
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Basics

 Atomic Physics studies atoms

“Computational physics is a synthesis of

Computational physics is a tool for

Many, if not the most, problems in contemporary

Dynamic or Static models

Operating system – a set of programs to manage

 multi-user: Allows two or more users to run programs at

The answer depends on a problem

 Choice depends on a problem

 Problem-solving environment is good

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