Difference between revisions of "Samples"

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* pseudo potential files ([[media:C_rps.dat|C_rps.dat]], [[media:H_rps.dat|H_rps.dat]])
 
* pseudo potential files ([[media:C_rps.dat|C_rps.dat]], [[media:H_rps.dat|H_rps.dat]])
 
** [[Explanations for C2H2_gs input files]]
 
** [[Explanations for C2H2_gs input files]]
* output files (C2H2.info, dns.cube, elf.cube, psi1.cube, dos.data, pdos1.data)
+
* output files ([[media:C2H2.info|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 (HOMO), electron density, electron localization function (ELF))
 
* images generated by cube files (from left, highest occupied molecular orbital (HOMO), electron density, electron localization function (ELF))

Revision as of 10:05, 14 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