Bootcamp Summer 2024: Difference between revisions
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===Wednesday 08/21=== | ===Wednesday 08/21=== | ||
*9:00AM-9:30AM: Breakfast. | *9:00AM-9:30AM: Breakfast. | ||
*9:30AM-10:30AM: | *9:30AM-10:30AM: [https://www.vasp.at/wiki/images/5/5d/VASP_lecture_Basics.pdf Introduction to DFT via VASP]. (Kang) | ||
*10:30AM-10:45AM: Break. | *10:30AM-10:45AM: Break. | ||
*10:45AM-11:45AM: [https://wiki.physics.udel.edu/wiki_cmpb/images/c/c3/Dft_hand_on_h2o_relaxation.pdf Hands-on: H<sub>2</sub>O using VASP]. (Kang) | *10:45AM-11:45AM: [https://wiki.physics.udel.edu/wiki_cmpb/images/c/c3/Dft_hand_on_h2o_relaxation.pdf Hands-on: H<sub>2</sub>O using VASP]. (Kang) | ||
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===Thursday 08/22=== | ===Thursday 08/22=== | ||
*9:00AM-9:30AM: Breakfast. | *9:00AM-9:30AM: Breakfast. | ||
*9:30AM-10:30AM: Hands-on: NiO via VASP. (Kang) | *9:30AM-10:30AM: [[Media:Dft_hand_on_nio.pdf|PDF]] Hands-on: NiO via VASP. (Kang) | ||
*10:30AM-10:45AM: Break. | *10:30AM-10:45AM: Break. | ||
*10:45AM-11:45AM: Hands-on: NiO via OpenMX. (Kefayati) | *10:45AM-11:45AM: Hands-on: NiO via OpenMX. (Kefayati) | ||
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*1:00PM-2:00PM: Introduction to TB2J and UppASD packages. (Kefayati) | *1:00PM-2:00PM: Introduction to TB2J and UppASD packages. (Kefayati) | ||
*2:00PM-2:15PM: Break. | *2:00PM-2:15PM: Break. | ||
*2:15PM-3:15PM: Magnons in | *2:15PM-3:15PM: Magnons in Fe via OpenMX->TB2J->UppASD. (Kefayati) | ||
===Friday 08/23=== | ===Friday 08/23=== | ||
Latest revision as of 19:29, 22 August 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: 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 Fe 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)
