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exercises:2015_pitt:aimd

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exercises:2015_pitt:aimd [2015/03/03 12:09]
vondele
exercises:2015_pitt:aimd [2015/03/03 12:10] (current)
vondele [g(r)]
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 How many neighbors does a given water molecule have on average (3, 3-4, 4, 4-5, 5)? How many neighbors does a given water molecule have on average (3, 3-4, 4, 4-5, 5)?
  
-=== IR spectrum ===+==== IR spectrum ​====
  
 Based on the time evolution of the dipole of the system, the IR spectral density can be estimated. To estimate the dipole from AIMD, wannier centers need to be computed. This is out of scope of the current tutorial (TODO: find link). We employ a simple approximation,​ namely classical point charges for the water molecules. In this context the approximation is reasonable. Based on the time evolution of the dipole of the system, the IR spectral density can be estimated. To estimate the dipole from AIMD, wannier centers need to be computed. This is out of scope of the current tutorial (TODO: find link). We employ a simple approximation,​ namely classical point charges for the water molecules. In this context the approximation is reasonable.
exercises/2015_pitt/aimd.txt ยท Last modified: 2015/03/03 12:10 by vondele