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Lecture slides

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, XYZ with topology, 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 1-4 from Survey of Materials course
• B Schneider, H Gharibnejad, Numerical methods every atomic and molecular theorist should know, Nat Rev Phys 2, 89 (2020) – e