The details may vary and the order of topics may be changed, the topics may be omitted or added. Please check for the updates.
| Date |
Topics |
| January 9, 2022, Sunday |
- Arrivals and Welcome dinner.
|
| January 10, 2022 (Day 1), Monday |
- Opening. Intro to Jupyter and Python.
- Introduction to Adiabatic and Nonadiabatic molecular dynamics.
- Libra installation and testing examples.
- Classical MD with the force fields in Libra. Exploring PESs.
|
| January 11, 2022 (Day 2), Tuesday |
- General overview of the Libra code.
- TSH and Ehrenfest dynamics: model Hamiltonians in Libra.
- Hierarchy of equations of motion (HEOM) calculations with Libra.
- Wavepacket/DVR calculations with Libra.
|
| January 12, 2022 (Day 3), Wednesday |
- Electronic structure theory overview.
- Libra' semiempirics and built-in integrals.
- Hands on with Quantum Espresso.
- Hands on with DFTB+.
- Hands on with CP2k/xTB.
|
| January 13, 2022 (Day 4), Thursday |
- Atomistic simulations of NA-MD in materials, using Libra/DFTB+, Libra/cp2k, and Libra/QE interfaces.
|
| January 14, 2022 (Day 5), Friday |
- Continued: Atomistic simulations of NA-MD in materials, using Libra/DFTB+, Libra/cp2k, and Libra/QE interfaces.
- Additional capabilities of Libra: introduction to neural networks/machine learning.
- Closing. Farewell dinner. Exploring Buffalo.
|
| January 15, 2022, Saturday |
- Exploring Buffalo/Departure.
|