Commit 251b0e27 authored by Tuomas Rossi's avatar Tuomas Rossi

Group the topics in the documentation

parent 914041d8
......@@ -93,8 +93,8 @@ After the time propagation, the spectrum can be calculated:
:lines: 37-39
Simple example script
=====================
Example script
--------------
Here is the previous example as a complete script.
......@@ -189,8 +189,11 @@ but in this case only a single core is used for linear alrebra.
Add ``ParallelTimer`` example
Advanced tutorial - Plasmon resonance of silver cluster
=======================================================
Advanced tutorials
==================
Plasmon resonance of silver cluster
-----------------------------------
One should think about what type of transitions of interest are present,
and make sure that the basis set can represent such Kohn-Sham electron and
......@@ -220,9 +223,33 @@ For more details, see [#Kuisma2015]_.
.. image:: fig1.png
.. TODO
Large organic molecule
----------------------
On large organic molecules, on large conjugated systems, there will `\pi \rightarrow \pi^*`,
`\sigma \rightarrow \sigma^*`. These states consist of only
the valence orbitals of carbon, and they are likely by quite similar few eV's
below and above the fermi lavel. These are thus a reason to believe that these
states are well described with hydrogen 1s and carbon 2s and 2p valence orbitals
around the fermi level.
Here, we will calculate a small and a large organic molecule with lcao-tddft.
Analysis tools and data recorders
=================================
Kohn--Sham decomposition of the transition density matrix
---------------------------------------------------------
Soon it will be possible to analyse the origin of the transitions the same way as is commonly done in Casida-based codes.
The LCAO basis will be transformed to an electron-hole basis of the Kohn-Sham system.
Induced density
===============
---------------
Plotting the induced density is especially interesting in case of plasmon
resonances. As an example, we calculate a dummy Na8 wire and write
......@@ -254,31 +281,6 @@ the pseudo part of density.
.. image:: Na8_imag.png
.. TODO
Advanced tutorial - large organic molecule
==========================================
General notes
-------------
On large organic molecules, on large conjugated systems, there will `\pi \rightarrow \pi^*`,
`\sigma \rightarrow \sigma^*`. These states consist of only
the valence orbitals of carbon, and they are likely by quite similar few eV's
below and above the fermi lavel. These are thus a reason to believe that these
states are well described with hydrogen 1s and carbon 2s and 2p valence orbitals
around the fermi level.
Here, we will calculate a small and a large organic molecule with lcao-tddft.
Kohn-Sham decomposition of the transition density matrix
========================================================
Soon it will be possible to analyse the origin of the transitions the same way as is commonly done in Casida-based codes.
The LCAO basis will be transformed to an electron-hole basis of the Kohn-Sham system.
References
==========
......
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