2024 Review Tests for Review Purpose
Two to Three Questions for Each Unit
¡]Quick Intro¡^
1. In a CASTEP calcultion, how to change the text "CASTEP calculation from Materials Studio" printed under *** Title *** in .castep output file from setting through Materials Studio
2. Raise the quality of parameters in a finished Geometry Optimization Task, then continute.
¡]3D / Model Building¡^
3. Draw C60 model by hand (Sketch Atom).
4. Build a co-axial Si-core Ge-coating nano-rod alone [100], core radius 10 Angs, coating thickness 5 Ang..
5. How to make atoms in a model looks bigger when near screen/viewer , smaller when far away from screen/viewer.
5a. In stereo pair descrbe which colormark is near you and which is far. (Figure to be inserted.)
¡]DFT Method¡^
6. What is a Kohn-Sham Orbital, why do we need it?
7. What is it the so-called preconditioned Congujate Gradient? What is it conditioning? What is the purpose?
¡]Atoms and Molecules¡^
8. Calculate and predict C-C bond order index of a benzene molecule.¡C
9. Estimate the bond energy of a paramagnetic O2 .
10. How DFT-D improve layer distance of Graphite and the size of molecular crystals? Show some computed examples.
¡]Band Structure¡^
11. Compare the fermi sphere of metallic Sodium and Copper.
12. Calculate the band gap of Si as accurate as possible (1.1 eV).
¡]Magnetism¡^
13. Compare the spontaneous magnetization of bcc-iron and fcc-nickel, which one is bigger? was that due to the nature of elements or crystal phases?
¡]Optical and Energy Spectra¡^
14. How to tell whether carbon coated on nano film is in diamond phase or not? Demonstrate the answer by showing your calculations.
¡]Polarization-IR-Raman¡^¡]NLO¡^
15. Compare IR and Raman spectra of C2H4 .
16. Through the ue of Optical and E-filed perturbation methods, obtain the birefringence of calcite as accurate as possible, and compare with experimental value.
¡]Phonon and Heat Capacity¡^
17. Estimate the sound speed and magnetic moment of iron.
18. Computationally prove that single layer silicon can not be flat, whereas graphene will.
19. Calculate the Cij of crystalline Si and Al as accurate as possible.
20. Prove that the bcc copper structure is not stable.
¡]Surfaces¡^
21. Calculate the workfunction of CO absorbed W(111).
22. Compare two structures of Si(100) with alternating buckling and same-side buckling, which structure has lower total energy?
¡]Hetro-Junction / Defect and Impurity¡^
23. Find the valence band-offset of Ge grow on top of Si(100).
24. Build as many as possible supercell of diamond structure as you can provided the number of atoms in cell is smaller than 64.
¡]TS-MD-Excited States¡^
25. Activation barrier for exchange process is smaller than hopping for fcc (100) metallic surface in the case of Al, is that also truth for Pt?
26. Use two different methods to calculate the vibration frequency of F2 , and compare that from experiment.