Averaged Spectrum

Note

Compatible Engines: GPAW, NWChem, Octopus

The Workflow for the calculations of simulating average spectrum is as follows:

Averaged spectrum of a molecule workflow can be modeled as:

    Block-1                  Block-2                  Block-3                  Block-4
|---------------|      |-----------------|      |--------------------|    |----------------|
|               |      |                 |      |                    |    |                |
| 1. ground     |----> |  2. RT-TDDFT- x |----->| 5.compute-spectra-x|--->| 8. compute     |
|    state      |      |  3. RT-TDDFT- y |      | 6.compute-spectra-y|    | average spectra|
|---------------|      |  4. RT-TDDFT- z |      | 7.compute-spectra-z|    |----------------|
                       |-----------------|      |--------------------|

One needs to compute the RT-TDDFT for three different polarization,generate the crossection vectors for the same and then Litesoph will generate the averaged spectrum

1. Start the workflow with ground state calculation. See Ground State.

2. After the ground state calculation is done, proceed to RT-TDDFT calculation. See Delta Kick Inputs under RT-TDDFT.

1 Compute the RT-TDDFT in the X polarization direction, click Proceed.

2 Compute the RT-TDDFT in the Y polarization direction, click Proceed.

3 Compute the RT-TDDFT in the Z polarization direction, click Proceed.

3. After RT-TDDFT calculation is done, proceed to compute spectrum. See Compute Spectrum.

1 Select the range for spectrum generation,then either submit local or network depending where litesoph has been deployed for the X polarization and click proceed

2 Select the same range and submit for Y polarization and click proceed.

3 Select the same range and submit for Z polarization and click proceed.

4. After the crossection vector has been generated for all three polarization, hit submit and then proceed to plot the average spectrum.