Topic: computational chemistry of translationally invariant systems

Download these recitation 6 files and Lab 4 example for silicon and TiC. Be prepared: VASP is needed

Lecture slides

Practice slides

Practice

• Lab 4 for silicon
  • VASP wiki to check keywords
  • VASP tutorials
• 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]

Reading

• Giustino 9.1-9.2, 9.4-9.5, 6.1-6.4, 7.1-7.4, 8.2-8.4
• Sholl chapter 3
• Evarestov 4.1, 7.2, 8.1, 8.2
• Background on crystal symmetry (use as handbook, not as textbook): Evarestov chapters 2-3, see also Crystal Chemistry course
• VASP 2012 hands-on sessions: Bulk systems (p.33), Surfaces
• VASP documentation: Introduction, Pseudopotentials, k-grids, Dielectric function