Bootcamp Summer 2024

Monday 08/19

• 9:00AM-9:30AM: Breakfast.
• 9:30AM-9:45AM: Introductory remarks and logistics. (Nikolić)
• 9:45AM-10:30AM: Orbitals, chemical bonds, bands ("spaghetti lines"), high symmetry directions and all that explained on graphene. (Nikolić)
• 10:30AM-10:45AM: Break.
• 10:45AM-11:45AM: Electronic structure via DFT methods: Example of graphene. (Nikolić)
• 11:45AM-1:00PM: Lunch.
• 1:00PM-2:00PM: Introduction to DFT via OpenMX. (Kefayati)
• 2:00PM-2:15PM: Break.
• 2:15PM-3:15PM: Hands-on: Silicon using OpenMX. (Kefayati)

Tuesday 08/20

• 9:00AM-9:30AM: Breakfast.
• 9:30AM-10:30AM: Convergence of OpenMX calculations using Silicon example. (Kefayati)
• 10:30AM-10:45AM: Break.
• 10:45AM-11:45AM: DFT for magnetic materials. (Kefayati)
• 11:45AM-1:00PM: Lunch.
• 1:00PM-2:00PM: Hands-on: Fe using OpenMX. (Kefayati)
• 2:00PM-2:15PM: Break.
• 2:15PM-3:15PM: Hands-on: Magnons in Fe using OpenMX. (Kefayati)

Wednesday 08/21

• 9:00AM-9:30AM: Breakfast.
• 9:30AM-10:30AM: Introduction to DFT via VASP. (Kang)
• 10:30AM-10:45AM: Break.
• 10:45AM-11:45AM: Hands-on: H₂O using VASP. (Kang)
• 11:45AM-1:00PM: Lunch.
• 1:00PM-2:00PM: Hands-on: Graphene using VASP. (Kang)
• 2:00PM-2:15PM: Break.
• 2:15PM-3:15PM: Introduction to many-body perturbation theory (GW) combined with dynamical mean field theory (DMFT) with application to magnetic materials. (Kang)

Thursday 08/22

• 9:00AM-9:30AM: Breakfast.
• 9:30AM-10:30AM: [[Media:Dft_hand_on_nio.pdf|PDF] Hands-on: NiO via VASP]. (Kang)
• 10:30AM-10:45AM: Break.
• 10:45AM-11:45AM: Hands-on: NiO via OpenMX. (Kefayati)
• 11:45-1:00PM: Lunch.
• 1:00PM-2:00PM: Introduction to TB2J and UppASD packages. (Kefayati)
• 2:00PM-2:15PM: Break.
• 2:15PM-3:15PM: Magnons in FeO via OpenMX->TB2J->UppASD. (Kefayati)

Friday 08/23

• 9:00AM-9:30AM: Breakfast.
• 9:30AM-10:30AM: Introduction to DFT via QCHEM. (Li)
• 10:30AM-10:45AM: Break.
• 10:45AM-11:45AM: Hands-on: Molecules via QCHEM. (Li)