Program week 2
Monday January 26, in Delfinen at 10.00 a.m.
- The individuality of atoms in molecules and materials, cont.
- The DFT as a basis (BL).
Monday - Friday:
Friday January 30, in Delfinen at 10.00 a.m.:
- Computer exercises:
- Why not get used to the computer through some simulation projects, (Ising model, Burger's vector,
...). Look up the booking
list to see when Shiwu is available for a brief introduction.
- Molecular calculations. We might not get the DMOL started,
but Shiwu might show how solid-state types sometimes use the supercell
backway to get PES and LDOS.
- MC and/or MD simulations with Elsebeth might get started
during the week.
- Project: The project list will successively grow. Have a
look now and then to see what the problems are like. If you have made
up your mind: Sign up on the sign-up
- Some easy homework problems will
come during this week.
- Quiz: The first one will
come late this week. In the meantime: Read the question list and get familiar with
- Molecular calculations, in short (PH)
- Simplified formalism for chemical bonding: Model potentials (ES)
- Monte-Carlo & molecular-dynamics simulations, in short (ES)
- LCAO tight-binding picture of molecules and solids (SG)
- Solving the Kohn-Sham equations in periodic solids; Supercells