Difference between revisions of "Tutorial-v.1.0.0"

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We present 6 samples.
 
We present 6 samples.
First 3 samples are for an isolated molecule, acetylene C2H2.
+
First 3 samples are for an isolated molecule, acetylene C2H2.
 +
If you are interested in learning electron dynamics calculations in isolated systems,
 +
please look into these samples.
 
In SALMON, we usually calculate the ground state DFT solution first.
 
In SALMON, we usually calculate the ground state DFT solution first.
This is shown in [[#Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon|Sample-1]].
+
This is shown in  
+
[[#Sample-1: Ground state  of C2H2 molecule|Sample-1]].
 +
After finishing the ground state calculations, two samples of electron dynamics calculations are prepared.
 +
[[#Sample-2: Polarizability and photoabsorption of C2H2 molecule|Sample-2]]  
 +
shows the calculation of linear optical responses in real time, getting polarizability and photoabsorption of the molecule.
 +
 
  
  
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[[File:HOMO.png#file|300px]][[File:Dns.png#file|300px]][[File:Elf.png#file|300px]]
 
[[File:HOMO.png#file|300px]][[File:Dns.png#file|300px]][[File:Elf.png#file|300px]]
  
== Sample-2: Polarizability of C2H2 molecule ==
+
== Sample-2: Polarizability and photoabsorption of C2H2 molecule ==
 
* input file ([[C2H2_rt_response_v1_0_0.inp|C2H2_rt_response.inp]], [[File:C2H2_rt_response_v1_0_0.zip|C2H2_rt_response_v1_0_0.inp]])
 
* input file ([[C2H2_rt_response_v1_0_0.inp|C2H2_rt_response.inp]], [[File:C2H2_rt_response_v1_0_0.zip|C2H2_rt_response_v1_0_0.inp]])
 
* pseudo potential files ([[C_rps.data]], [[H_rps.data]], [[File:pseudopotentials_C2H2.zip|Pseudopotentials_C2H2.zip]])
 
* pseudo potential files ([[C_rps.data]], [[H_rps.data]], [[File:pseudopotentials_C2H2.zip|Pseudopotentials_C2H2.zip]])

Revision as of 10:34, 8 November 2017

In this tutorial, we explain the use of SALMON from the very beginning, taking a few examples that cover applications of SALMON in several directions. We assume that you are in the computational environment of UNIX/Linux OS. First you need to download and install SALMON in your computational environment. You may find detailed instruction in download-v.1.0.0 and install and Run-v.1.0.0.

As described in Install and Run-v.1.0.0, you are required to prepare at least input file and pseudopotential files to run SALMON. In the following, we present input files for several example calculations. We provide a brief explanation of the namelists that appear in the input files. Pseudopotential files of elements that appear in the example are also attached. We also present main output files and explain what they include.

You can run SALMON at your own environment just getting files from this page. You may also be able to modify the input file reading the explanation of the namelists.

We present 6 samples. First 3 samples are for an isolated molecule, acetylene C2H2. If you are interested in learning electron dynamics calculations in isolated systems, please look into these samples. In SALMON, we usually calculate the ground state DFT solution first. This is shown in Sample-1. After finishing the ground state calculations, two samples of electron dynamics calculations are prepared. Sample-2 shows the calculation of linear optical responses in real time, getting polarizability and photoabsorption of the molecule.




Sample-1: Ground state of C2H2 molecule

HOMO.pngDns.pngElf.png

Sample-2: Polarizability and photoabsorption of C2H2 molecule

Sample-3: Electron dynamics of C2H2 molecule under pulsed electric field

Sample-4: Ground state and dielectric function of crystalline silicon

Sample-5: Ground state and electron dynamics of crystalline silicon under pulsed electric field

Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon