User Tools

Site Tools


exercises:2017_uzh_cp2k-tutorial:gapw

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision
Previous revision
Next revisionBoth sides next revision
exercises:2017_uzh_cp2k-tutorial:gapw [2017/07/12 14:38] gtocciexercises:2017_uzh_cp2k-tutorial:gapw [2017/07/12 20:24] gtocci
Line 300: Line 300:
  
 How do your results for the convoluted spectrum compare with previous experiments and simulations? How do your results for the convoluted spectrum compare with previous experiments and simulations?
-Look for instance at the Bottom of Fig.2 of the papers [[doi>http://dx.doi.org/10.1063/1.2928842]] +Look for instance at the bottom of Fig.2 of the papers [[doi> 10.1063/1.2928842]] 
-or Fig 2 of [[doi>http://dx.doi.org/10.1063/1.1879752]].+or Fig 2 of [[doi> 10.1063/1.1879752]].
 There should be several things that do not match with our calculations. There should be several things that do not match with our calculations.
 Apart from a shift towards larger binding energies compared with the two papers, Apart from a shift towards larger binding energies compared with the two papers,
Line 325: Line 325:
 </code> </code>
  
-  * Compare the spectra between each other and with the paper [[doi>http://dx.doi.org/10.1063/1.2928842]] where the spectra for both ice 1h and single water snapshots have been calculated.+  * Compare the spectra between each other and with the paper [[doi>10.1063/1.2928842]] where the spectra for both ice 1h and single water snapshots have been calculated.
   * Fig.5 of this review [[doi>10.1021/acs.chemrev.5b00672]] also shows a comparison between recent ice and liquid water spectra. Can you clearly identify the  pre-, main- and post-edge features in the bulk water spectra and in ice?   * Fig.5 of this review [[doi>10.1021/acs.chemrev.5b00672]] also shows a comparison between recent ice and liquid water spectra. Can you clearly identify the  pre-, main- and post-edge features in the bulk water spectra and in ice?
   * What is the main reason for the different shapes between water and ice?   * What is the main reason for the different shapes between water and ice?
exercises/2017_uzh_cp2k-tutorial/gapw.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1