Difference between revisions of "Samples"

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(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)
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== Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon ==
 
== Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon ==
 
* input file ([[Si_ms.inp]])
 
* input file ([[Si_ms.inp]])
* pseudo potential files ([[Si_rps.dat]])
+
* pseudo potential files ([[media: Si_rps.dat | Si_rps.dat]])
 
** [[Explanations for Si_ms input files]]
 
** [[Explanations for Si_ms input files]]
 
* output files ([[aaa]], [[bbb]], [[ccc]])
 
* output files ([[aaa]], [[bbb]], [[ccc]])
 
** [[Explanations for Si_ms output files]]
 
** [[Explanations for Si_ms output files]]

Revision as of 08:17, 14 June 2017

Sample-1: Ground state of C2H2 molecule

  • input file (C2H2_gs.inp)
  • pseudo potential files (C_rps.dat, H_rps.dat)
  • output files (C2H2.info, dns.cube, elf.cube, psi1.cube, dos.data, pdos1.data)
  • images generated by cube files (from left, highest occupied molecular orbital (HOMO), electron density, electron localization function (ELF))

HOMO.pngDns.pngElf.png

Sample-2: Polarizability 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