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 !

Ammonia and Umbrella

In Holland, the weather is strong enough to invert the umbrella. I (often) 'feel' the celbrated ammonia inversion in a rainy, windy day in Leiden.

Calculations as followed:

Electronic structure: Gamess-US, Restricted Hartree-Fock level with STO/3g

Foundation of pwDFT: PseudoPotential construction

From PWscf forum

On Jan 17, 2008, at 22:20 ,

Paul M. Grant wrote:> I understand PP theory, but their construction, as many point out, is more art than science

Paolo Giannozzi:>I would rather say, "more cooking than science"

...

Paolo Giannozzi - is the main author of the Quantum Espresso
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Acknowledgements

for Computing facilities:

I gratefully acknowledge the support from a PIONIER grant from the Dutch National Research Council (NWO) for G. J. Kroes (my Ph.D. promoter) and a grant for computational resources by the Dutch National Computing Facilities Foundation (NCF). And, SARA people in Amsterdam, since their response is also so quick.

feeling "Transition State" ?

Many times, we feel it - a transition state !