Advanced: First PrinciplesΒΆ Day 9: First Principles: Castep Simulation Practical 1 - Instructions Day 9: First Principles: Phonons and Spectroscopy Tutorial A. \(\Gamma\)-Point phonon in h-BN Analysis of h-BN phonon output Generation of ir spectrum Raman spectrum B. Molecular modes in benzene Day 10: Band Structure and DOS Calculation of ZnS Plotting Effect of XC_Functional Calculate the DOS Hybrid functionals Day 10: First principles: CRYSTAL Tutorials Exercise 1 - Single point energy calculations (day 9) Exercise 2 - One electron properties Exercise 3 - Advanced calculations Running CRYSTAL SCF calculations Viewing the geometry with DLV Generating the geometry with DLV Running one electron properties with CRYSTAL Viewing one electron properties Day 11: First principles: BigDFT Tutorials