2022 Mid-term Exam

1. Compare O--O bond order and bons energies of two molecules HO-OH and O2, and compare bond energy of O2 with experimental value.

2. Obtain the band gap value Si by performing sX-LDA and HSE06 calculations, and compre them with experiment.

3. Predict the layer spacing of graphite using LDA, GGA/PBE, GGA/PBESol, DFT-D respectively, and estimate relative error with respect to experiment.

4. For anti-ferromagetic NiO, explore the relationship of its band gap vs different U values.