User Tools

Site Tools


exercises:2014_ethz_mmm:infra_red

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
exercises:2014_ethz_mmm:infra_red [2014/05/09 09:50]
dpasserone
exercises:2014_ethz_mmm:infra_red [2014/10/15 14:23] (current)
oschuett
Line 1: Line 1:
 ====== 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</​note>​ 
  
 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>​10.1039/​c3cp44302g]]. As in the last lectures, to make this exercise computationally feasible, we will use for MD the efficient Density Functional based Tight Binding (DFTB) method. It requires only a minima basis, but delivers nevertheless reasonable results due to an empirical correction term called //repulsion potential//​. 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>​10.1039/​c3cp44302g]]. As in the last lectures, to make this exercise computationally feasible, we will use for MD the efficient Density Functional based Tight Binding (DFTB) method. It requires only a minima basis, but delivers nevertheless reasonable results due to an empirical correction term called //repulsion potential//​.
Line 7: Line 5:
 <note tip> <note tip>
 You should run these calculations on 16 nodes with ''​bsub -n 16'',​ particularly the vibrational spectrum. ​ You should run these calculations on 16 nodes with ''​bsub -n 16'',​ particularly the vibrational spectrum. ​
-Copy, as usual, the files from the directory ​**/​cluster/​home03/​matl/​danielep/​LECTURE10/​EXERCISE_10.1** (and later here on the media manager)+Download, as usual, the **commented** files from the wiki {{exercise_10.1.tar.gz|}}.
 </​note>​ </​note>​
  
Line 56: Line 54:
 ===== Additional Files ===== ===== Additional Files =====
 Download the following file into your project directory: Download the following file into your project directory:
-  * {{:exercise:dftb_params.tgz|}}+  * {{dftb_params.tgz|}}
  
 You can unpack it with the following command: You can unpack it with the following command:
exercises/2014_ethz_mmm/infra_red.1399629051.txt.gz ยท Last modified: 2014/05/09 09:50 by dpasserone