Topic: computational chemistry of translationally invariant systems
Download these files and Lab 3 for silicon and TiC.
Be prepared: VASP is needed
Lecture slides
Practice
- 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]
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 Survey of Materials course
- VASP 2012 hands-on sessions: Bulk systems (p.33), Surfaces
- VASP documentation:
Introduction,
Pseudopotentials,
k-grids,
Dielectric function