Advanced: First PrinciplesΒΆ First Principles: CASTEP Introduction Basic Instructions A. Silicon B. Quartz First Principles: CASTEP Phonons and Spectroscopy Tutorial A. \(\Gamma\)-Point phonon in h-BN Analysis of h-BN phonon output Generation of IR spectrum Raman spectrum First Principles: CASTEP Band Structure and DOS Tutorial 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