Overview

Teaching: min
Exercises: min

Questions

Objectives

1. Day info

• July 12, 2024, Friday
• Where: Baldy Hall 200G
• Instructors: Mohammad Shakiba, Alexey Akimov

2. Machine Learning in NA-MD

Plan:

• 2.1. Introduction to Kohn-Sham Hamiltonian mapping (KSHM) approach. Lecture. (30 min)

• 2.2. KSHM in Libra to accelerate overlap/time-overlap calculations. Demo and Hands on (90 min)

• 2.3. The KSHM workflow for NA-MD of materials. Demo and Hands on (60 min)

Slides

Links:

• Complete these tutorials:

• 16_ml_hamiltonian_mapping/1_benzene/1_generate_data

• 16_ml_hamiltonian_mapping/1_benzene/2_ml_mapping

• Tasks:

• apply these examples to your system

3. NAC-free approach: Belyaev-Lebedev Landau-Zener (BLLZ) (30 min)

Links:

• Complete this tutorial: 15_step4_bllz

• Tasks:

  • compute the relaxation/recombination dynamics for your system using BLLZ workflow

4. Videorecordings

4.1. UB recording:

4.2. Zoom recordings:

Key Points