Commit 0ca134cc authored by Tuomas Rossi's avatar Tuomas Rossi

Mention analysis tools before advanced tutorials

parent c8ace994
......@@ -186,55 +186,6 @@ but in this case only a single core is used for linear alrebra.
Add ``ParallelTimer`` example
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
hole wave functions. The first transitions in silver clusters will be
`5s \rightarrow 5p` like. We require 5p orbitals in the basis set, and thus,
we must generate a custom basis set.
Here is how to generate a double-zeta basis set with 5p orbital in valence
for silver for GLLB-SC potential. Note that the extra 5p valence state
effectively improves on the ordinary polarization function, so this basis set
is **better** than the default double-zeta polarized one.
We will use the 11-electron Ag setup, since the semi-core p states included
in the default setup are not relevant here.
.. literalinclude:: lcaotddft_basis.py
We calculate the icosahedral Ag55 cluster: :download:`ag55.xyz`
This code uses ScaLAPACK parallelization with 48 cores.
.. literalinclude:: lcaotddft_ag55.py
Code runs for approximately two hours wall-clock time.
The resulting spectrum shows already emerging plasmonic excitation
around 4 eV.
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.
Advanced analysis tools
=======================
......@@ -341,7 +292,6 @@ frequency in question.
:scale: 70%
Induced density
---------------
......@@ -361,6 +311,55 @@ the figures:
:scale: 70%
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
hole wave functions. The first transitions in silver clusters will be
`5s \rightarrow 5p` like. We require 5p orbitals in the basis set, and thus,
we must generate a custom basis set.
Here is how to generate a double-zeta basis set with 5p orbital in valence
for silver for GLLB-SC potential. Note that the extra 5p valence state
effectively improves on the ordinary polarization function, so this basis set
is **better** than the default double-zeta polarized one.
We will use the 11-electron Ag setup, since the semi-core p states included
in the default setup are not relevant here.
.. literalinclude:: lcaotddft_basis.py
We calculate the icosahedral Ag55 cluster: :download:`ag55.xyz`
This code uses ScaLAPACK parallelization with 48 cores.
.. literalinclude:: lcaotddft_ag55.py
Code runs for approximately two hours wall-clock time.
The resulting spectrum shows already emerging plasmonic excitation
around 4 eV.
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.
References
==========
......
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