Topic: computational chemistry of translationally invariant systems

Download these recitation 6 files and Lab 3 example for silicon and TiC. Be prepared: VASP is needed

Lecture slides


  • Lab 3 for silicon
  • Dependence on plane-wave cutoff and k-grid/supercell [Si_methods,SiO2_methods]
  • Dependence on density functional and pseudopotential [DA/AS]
  • Volume scan [Al_vscan]
  • Compare zero pressure Li polymorphs
  • Carbon allotropes: compare diamond, graphite, graphene, and buckyball [C_mop,C_vas]
  • Phonons in silicon
  • IR and Raman spectra for quartz
  • Calculate reaction enthalpy [LiOH-Li2CO3]
  • Compare alpha and beta quartz at zero pressure/temperature using COMB potential [SiO2_lam]
  • Investigate A7 to sc transtion in As
  • Calculate bandgap and density of states of graphene by MOPAC [graphene_mop]
  • Silicon crystal by MOPAC [Si_mop]