Download these recitation files
Intro lecture slides pdf
Logistics slides pdf
Important things to do at the start of the course
- Familiarize yourself with course website
- Read carefully Syllabus
- Bookmark Schedule and timeline as the starting page for every class
- Select at least one textbook for home reading
- Read guidelines for selection of Final project
- Install required software and get all required software and hardware registrations
Practice (mainly self-practice)
- Understand how will you do calculations: GUI vs scripting, local vs remote computing, providing program input (geometry, keywords, additional files)
- Geometry file formats: XYZ (pyridine.xyz), CIF (graphane.cif, pyridine.cif, SrTiO3.cif)
- Creating and exploring geometry:
- (Optional) Molecular builder (Avogadro): create CH4, CH3-CH3, rotate dihedral, phenol, Si
- Create CH4 molecule by editing xyz-file in a text editor
- Explore the symmetry of CH4 molecule: fundamental domain, generators (see Point group tables)
- Create CH4 molecule in a supercell by editing cif-file in a text editor (use full and partial symmetries, see Space group tables and Bilbao Crystallographic Server)
- Create Si crystal by editing cif-file in a text editor
- More about xyz-format: movies (biphenyl_100ps), vibrations (CH4_vib), isosurfaces (C6H6), export (POV-Ray), scripting (dipole vector)
Reading
- Background literature if needed
- Fundamentals of materials science if needed: Lectures from Materials Chemistry couse