Historical Remarks

[1]. History of computers
in first, we can start with the pioneers in electronic music: 'KraftWerk'
listen there 'COMPUTER LOVE' song , along with this clip, it gives a nice and pictorial introduction to the history of computers: http://www.youtube.com/watch?v=uRRbt3xOA68

LyX: a nice GUI program for LaTeX docs

Its a core tutorial for the LyX
After my thesis writing, I decided that this program is a nice one !
I recommend to students to use it. A small introduction is follows...

"Basic Numerical Methods in Physical Science"
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0]. Numerical vs. analytical methods

1] . Computer arithmetic

Function methods

2]
3]
4]
5]
6]

Matrix methods

7]
8]
9]
10]
11]

Advanced topics

12] Fourier transforms
13]
14]

Appendix:

A] compiling codes in Linux

B] Primitive Computer graphics

C] Numerical Recipes: how to

D] Basics of Parallel computing

E] Illustrated examples

1. HF and DFT for atoms

2. Normal mode analysis

3. Wavepacket propagation

4. 3D Orbitals
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choice of programming language: NONE !

since everyone has his/her own preference - and authors are quite neutral. But for the practical purpose we use C since we use NR in C, as our direct referenced book. Hence you will see the C in this book somewhere, but mostly as the Pseudocodes.

Supplementary material: from the DVD you will find the pseudocode implementation in C, Mathematica, Matlab, Fortran 90. We hope its enough!

Precision & Accuracy : a guideline

Phonons From P H O N

Mr. Phonon ?

Yap, recently I got some interst in his preopoerties...some time acoustic and some time optical...

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I used Dario Alfe's code PHON to calculate the phonon, which is based on 'small displacement' method ( a numerical way Vs. linear response method).

Here I will present my calc. of ZPE of some systems with PHON code and with linear response methods: say, with QuantumEspress.

Book Review: [1] : Classical Fortran : M Kupferschmid

Hello, in this month I would like to finish some book reviews only.

In first, the book: Classical Fortran.

I know you will ask;

Why this particular book in F77 ?


- because it say what it is about - 'programming for Engineering and Scientific applications'.


Are you sure?

Yes!

People still need and use of Fortran 77 programs, you cant stop this beautiful procedural language - on which the entire numerical calcs of engineering/science were done in 60s,70s and in the 80s.

And I noted, the authour, Michael grows his f77 skills in this period ...

he know what he do ...

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Normal modes are in Hilbert space: QED !

I want to 'justify' that the normal vibrational mode vectors are in the Hilbert space:

Below imageries compiles some ideas,



thence,

Quod Erat Demonstrandum !