exercises:2014_ethz_mmm:uv
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exercise:uv [2014/05/16 04:31] – dpasserone | exercises:2014_ethz_mmm:uv [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | Then source your profile file, as well as loading the modules: | + | Then source your profile file, as well as loading the modules, and copying this configuration file: |
< | < | ||
. ~/ | . ~/ | ||
module load intel/ | module load intel/ | ||
+ | cp ~danielep/ | ||
</ | </ | ||
Now you are able to run the **nwchem** code. | Now you are able to run the **nwchem** code. | ||
- | Copy all files from the directory: ** / | + | Download |
===== Calculation of the spectrum using linear response TDDFT ===== | ===== Calculation of the spectrum using linear response TDDFT ===== | ||
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In this second part, we compute the time-dependent electron response to a quasi-monochromatic laser pulse tuned to a particular transition. | In this second part, we compute the time-dependent electron response to a quasi-monochromatic laser pulse tuned to a particular transition. | ||
The spectrum obtained with linear response TDDFT can be also calculated by exciting the system through a laser pulse with a specific polarization along x, y, or z. | The spectrum obtained with linear response TDDFT can be also calculated by exciting the system through a laser pulse with a specific polarization along x, y, or z. | ||
- | We will use the results of a calculation described [[http:// | + | We will use the results of a calculation described [[http:// |
- | {{ :exercise:730px-rt_tddft_h2o_resonant_spec_field.png? | + | {{ 730px-rt_tddft_h2o_resonant_spec_field.png? |
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+ | What you will see is the electron density difference between the initial state and an instant along the trajectory. | ||
+ | |||
+ | <note important> | ||
+ | - Plot from the output file the applied field: **grep -i Applied resonant.out | grep alpha > appl** | ||
+ | - Plot the z component of the induced dipole moment: **grep ipole resonant.out > dipole** | ||
+ | - Explain what you see in the vmd representation based on what you see on the previous plot | ||
+ | </ |
exercises/2014_ethz_mmm/uv.1400214663.txt.gz · Last modified: 2020/08/21 10:14 (external edit)