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 ([[media:C2H2.info|C2H2.info]], [[media:Psi5.cube|Psi5.cube]], | + | * output files ([[media:C2H2.info|C2H2.info]], [[media:Psi5.cube|Psi5.cube]], [[media:Dns.cube|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 10:16, 14 June 2017
Contents
- 1 Sample-1: Ground state of C2H2 molecule
- 2 Sample-2: Polarizability of C2H2 molecule
- 3 Sample-3: Electron dynamics of C2H2 molecule under pulsed electric field
- 4 Sample-4: Ground state and dielectric function of crystalline silicon
- 5 Sample-5: Ground state and electron dynamics of crystalline silicon under pulsed electric field
- 6 Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon
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, Psi5.cube, 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))
Sample-2: Polarizability of C2H2 molecule
- input file (C2H2_rt_response.inp)
- pseudo potential files (C_rps.dat, H_rps.dat)
- output files (C2H2-RT.data, C2H2-ALP.data)
Sample-3: Electron dynamics of C2H2 molecule under pulsed electric field
- input file (C2H2_rt_pulse.inp)
- pseudo potential files (C_rps.dat, H_rps.dat)
- output files (C2H2-RT.data, C2H2-ALP.data)
Sample-4: Ground state and dielectric function of crystalline silicon
- input file (Si_sc_response.inp)
- pseudo potential files ( Si_rps.dat)
- output files (aaa, bbb, ccc)
Sample-5: Ground state and electron dynamics of crystalline silicon under pulsed electric field
- input file ( Si_sc_pulse.inp)
- pseudo potential files ( Si_rps.dat)
- output files (aaa, bbb, ccc)
Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon
- input file ( Si_ms_pulse.inp)
- pseudo potential files ( Si_rps.dat)
- output files (aaa, bbb, ccc)
