Difference between revisions of "Samples"

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(Sample-1: Ground state of C2H2 molecule)
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* output files ([[C2H2.info]], [[dns.cube]], [[elf.cube]], [[psi1.cube]], [[dos.data]], [[pdos1.data]])
 
* output files ([[C2H2.info]], [[dns.cube]], [[elf.cube]], [[psi1.cube]], [[dos.data]], [[pdos1.data]])
 
** [[Explanations for C2H2_gs output files]]
 
** [[Explanations for C2H2_gs output files]]
* images generated by cube files (from left, Highest occupied molecular orbital, Electron density, Electron localization function)
+
* images generated by cube files (from left, highest occupied molecular orbital (HOMO), electron density, electron localization function (ELF))
 
[[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]]
  

Revision as of 20:37, 13 June 2017

Sample-1: Ground state of C2H2 molecule

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