Difference between revisions of "Samples"

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== Sample-1: Ground state calculation of acetylene (C2H2) molecule ==
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== Sample-1: Ground state of C2H2 molecule ==
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* input file ([[acetylene_gs.inp]])
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* input file ([[media:C2H2_gs.inp|C2H2_gs.inp]])
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* pseudo potential files ([[C_rps.dat]], [[H_rps.dat]])
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* pseudo potential files ([[media:C_rps.dat|C_rps.dat]], [[media:H_rps.dat|H_rps.dat]])
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** [[Explanations for the input file]]
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** [[Explanations for C2H2_gs input files]]
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* output files ([[aaa]], [[bbb]], [[ccc]])
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* output files ([[media:C2H2.info|C2H2.info]], [[media:Psi5.cube|psi5.cube]], [[media:Dns.cube|dns.cube]], [[media:Elf.cube|elf.cube]], [[media:Dos.data|dos.data]], [[media:Pdos1.data|pdos1.data]])
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** [[Explanations for the output files]]
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** [[Explanations for C2H2_gs output files]]
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* images generated by cube files (psi: highest occupied molecular orbital (HOMO), dns: electron density, ELF: electron localization function)
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[[File:HOMO.png#file|300px]][[File:Dns.png#file|300px]][[File:Elf.png#file|300px]]
  
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== Sample-2: Real-time calculation for polarizability and oscillator strength distribution of acetylene molecule ==
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== Sample-2: Polarizability of C2H2 molecule ==
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* input file ([[acetylene_response.inp]])
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* input file ([[media:C2H2_rt_response.inp|C2H2_rt_response.inp]])
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** [[Explanations for the input file]]
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* pseudo potential files ([[media:C_rps.dat|C_rps.dat]], [[media:H_rps.dat|H_rps.dat]])
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* output files ([[aaa]], [[bbb]], [[ccc]])
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** [[Explanations for C2H2_rt_response input files]]
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** [[Explanations for the output files]]
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* output files ([[media:C2H2-RT_response.data|C2H2-RT.data]], [[media:C2H2-ALP_response.data|C2H2-ALP.data]])
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** [[Explanations for C2H2_rt_response output files]]
  
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== Sample-3: Real-time electron dynamics calculation of acetylene molecule under time-dependent electric field ==
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== Sample-3: Electron dynamics of C2H2 molecule under pulsed electric field ==
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* input file ([[acetylene_pulse.inp]])
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* input file ([[media:C2H2_rt_pulse.inp|C2H2_rt_pulse.inp]])
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** [[Explanations for the input file]]
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* pseudo potential files ([[media:C_rps.dat|C_rps.dat]], [[media:H_rps.dat|H_rps.dat]])
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* output files ([[aaa]], [[bbb]], [[ccc]])
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** [[Explanations for C2H2_rt_pulse input files]]
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** [[Explanations for the output files]]
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* output files ([[media:C2H2-RT_pulse.data|C2H2-RT.data]], [[media:C2H2-ALP_pulse.data|C2H2-ALP.data]])
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** [[Explanations for C2H2_rt_pulse output files]]
  
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== Sample-4: Ground state and real-time dielectric function calculation of crystalline silicon ==
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== Sample-4: Ground state and dielectric function of crystalline silicon ==
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* input file ([[silicon_sc_response.inp]])
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* input file ([[Si_sc_response.inp]])
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* pseudo potential files ([[Si_rps.dat]])
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* pseudo potential files ([[media: Si_rps.dat | Si_rps.dat]])
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** [[Explanations for the input file]]
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** [[Explanations for Si_response input files]]
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* output files ([[aaa]], [[bbb]], [[ccc]])
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* output files
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** [[Explanations for the output files]]
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** [[Explanations for Si response output files]]
  
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== Sample-5: Ground state and real-time electron dynamics calculation of crystalline silicon under time-dependent electric field ==
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== Sample-5: Ground state and electron dynamics of crystalline silicon under pulsed electric field ==
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* input file ([[silicon_sc_pulse.inp]])
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* input file ([[media: Si_sc_pulse.inp | Si_sc_pulse.inp]])
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* pseudo potential files ([[Si_rps.dat]])
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* pseudo potential files ([[media: Si_rps.dat | Si_rps.dat]])
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** [[Explanations for the input file]]
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** [[Explanations for Si_sc_pulse input files]]
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* output files ([[aaa]], [[bbb]], [[ccc]])
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* output files ([[media: Si_sc_pulse.out | Si_sc_pulse.out]], [[media:Si_sc_pulse_j_ac.out|Si_sc_pulse_j_ac.out ]]
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** [[Explanations for the output files]]
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** [[Explanations for Si_sc_pulse output files]]
  
 
== 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 ==
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* input file ([[silicon_ms.inp]])
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* input file ([[media: Si_ms_pulse.inp | Si_ms_pulse.inp]])
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* pseudo potential files ([[Si_rps.dat]])
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* pseudo potential files ([[media: Si_rps.dat | Si_rps.dat]])
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** [[Explanations for the input file]]
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** [[Explanations for Si_ms input files]]
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* output files ([[aaa]], [[bbb]], [[ccc]])
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* output files([[media: Si_ms_pulse.out |Si_ms_pulse.out]], [[media: Si_ms_pulse_Ac_000000.out | Si_ms_pulse_Ac_000000.out]])
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** [[Explanations for the output files]]
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** [[Explanations for Si_ms output files]]

Latest revision as of 16:18, 30 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

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