Commit cfb3f9f8 authored by kuismam's avatar kuismam

one more fix to math. example to benchmarking basis sets

parent d154cf2a
...@@ -15,7 +15,7 @@ represented using localized basis sets as ...@@ -15,7 +15,7 @@ represented using localized basis sets as
.. math:: .. math::
\tilde{\Psi(\mathbf{r},t)} = \sum_{\mu} C_{\mu i}(t) \tilde{\phi}(\mathbf{r}-\mathbf{R}^\mu). \tilde{\Psi}_i(\mathbf{r},t) = \sum_{\mu} C_{\mu i}(t) \tilde{\phi}^{\mu}(\mathbf{r}-\mathbf{R}^\mu).
The TD-Kohn-Sham equation in PAW formalism can be written as The TD-Kohn-Sham equation in PAW formalism can be written as
...@@ -109,8 +109,7 @@ need, and then benchmarked. ...@@ -109,8 +109,7 @@ need, and then benchmarked.
results with respect to grid time-propagation code** on a largest system results with respect to grid time-propagation code** on a largest system
possible. For example, one can create a prototype system, which consists of possible. For example, one can create a prototype system, which consists of
similar atom species with similar roles than in the parent system, but small similar atom species with similar roles than in the parent system, but small
enough to calculate with grid propagation mode. Example will be given in advanced enough to calculate with grid propagation mode. For example, in relevance of benchmarking the basis set, see Fig. 4 and 5 of [#Kuisma2015]_.
tutorial.
After these remarks, we describe two sets of basis sets that can be used as a After these remarks, we describe two sets of basis sets that can be used as a
starting point for choosing suitable basis set for your needs. Namely, starting point for choosing suitable basis set for your needs. Namely,
...@@ -321,8 +320,8 @@ Advanced tutorial - large organic molecule ...@@ -321,8 +320,8 @@ Advanced tutorial - large organic molecule
General notes General notes
------------- -------------
On large organic molecules, on large conjugated systems, there will`\pi On large organic molecules, on large conjugated systems, there will `\pi \rightarrow \pi^*`,
\rightarrow \pi^*`, `\sigma \rightarrow \sigma^*`. These states consists of only `\sigma \rightarrow \sigma^*`. These states consists of only
the valence orbitals of carbon, and they are likely by quite similar few eV's the valence orbitals of carbon, and they are likely by quite similar few eV's
below and above the fermi lavel. These is thus a reason to believe that these below and above the fermi lavel. These is thus a reason to believe that these
states are well described with hydrogen 1s and carbon 2s and 2p valence orbitals states are well described with hydrogen 1s and carbon 2s and 2p valence orbitals
......
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