exercises:2018_ethz_mmm:infrared_2018
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exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 14:09] – dpasserone | exercises:2018_ethz_mmm:infrared_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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===== 2. Task: Computing vibrational spectra using DFTB molecular dynamics ===== | ===== 2. Task: Computing vibrational spectra using DFTB molecular dynamics ===== | ||
- | You will find a fortran program in the repository, called ** dipole_correlation.f90 ** | + | You will find a fortran program in the repository, called ** dipole_correlation.f90 ** . This is already compiled and the executable is dipole.x. |
This program computes the correlation function of the (derivative of) the dipole moment and performs the Fourier transform. | This program computes the correlation function of the (derivative of) the dipole moment and performs the Fourier transform. | ||
Run ** cp2k ** with the ** md*.inp ** input files (for the two molecules). Note that the dipole moment and derivatives are extracted from simulation and saved in a file dip*traj (check the input). Run first 5000 steps, then edit the file dipole.in | Run ** cp2k ** with the ** md*.inp ** input files (for the two molecules). Note that the dipole moment and derivatives are extracted from simulation and saved in a file dip*traj (check the input). Run first 5000 steps, then edit the file dipole.in | ||
+ | |||
This will generate the autocorrelation function of the dipole derivative (why?) and its Fourier transform (frequency domain). | This will generate the autocorrelation function of the dipole derivative (why?) and its Fourier transform (frequency domain). | ||
- | <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. | ||
+ | - ** WEB SITE [[https:// | ||
</ | </ |
exercises/2018_ethz_mmm/infrared_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1