exercises:2014_ethz_mmm:infra_red
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exercise:infra_red [2014/05/09 04:30] – dpasserone | exercise:infra_red [2014/06/10 00:23] – dpasserone | ||
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====== Infrared spectroscopy with molecular dynamics ====== | ====== Infrared spectroscopy with molecular dynamics ====== | ||
+ | <note warning> | ||
+ | Credits for the nice programs of this lecture (correlation function + stm profile) are due to Leopold Talirz, Empa</ | ||
In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi> | In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi> | ||
<note tip> | <note tip> | ||
- | You should run these calculations on 4 nodes with '' | + | You should run these calculations on 16 nodes with '' |
- | Copy, as usual, the files from the directory | + | Download, as usual, the **commented** files from the wiki {{: |
</ | </ | ||
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</ | </ | ||
+ | <note warning> | ||
+ | </ | ||
+ | |||
+ | <note warning> | ||
+ | NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!! | ||
+ | </ | ||
For the intensities, | For the intensities, | ||
< | < | ||
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<note important> | <note important> | ||
- | - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain.</ | + | - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain. |
+ | </ |
exercises/2014_ethz_mmm/infra_red.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1