Overview

Teaching: min
Exercises: min

Questions

Objectives

1. Day info

• July 11, 2024, Thursday
• Where: Natural Sciences Complex 220
• Instructors: Mohammad Shakiba, Qingxin Zhang, Alexey Akimov

2. TSH for atomistic systems (NBRA NA-MD workflow)

2.1. NA-MD calculations for atomistic system: the overview and NA-MD dynamics (step 4)

Slides

Links:

• Complete these tutorials:

  • 9_step4

  • 14_many_recipes

2.2. Conducting electronic structure calculation with CP2K. Demo and Hands on. (60 min)

Slides

• Complete this tutorial:

• Step 1 Link

• Tasks:

  • Generate molecular dynamics trajectory for a periodic or nonperiodic system

2.3. NBRA NA-MD workflow with Libra/CP2K interface (steps 2 and 3) with DFT and xTB. Demo and Hands on (90 min)

• Complete these tutorials:

  • Step 2 Link

  • Step 3 Link

• Tasks:

  • compute overlaps and time-overlaps in the KS and excited sates basis

2.4. Analyzing the dynamics results and computing the timescales. Demo and Hands on (60 min)

• Complete these tutorials:

  • Step 4

• Tasks:

  • analyze the results of the dynamics by fitting them to an exponential function

2.5. Known pitfalls. Lecture and discussion. (30 min)

• Complete these tutorials:

  • Active space selection matters

• Tasks:

  • compute the time-overlaps of <GS(t)

    GS(t+\Delta t)> and <S_i(t)

    S_i(t+\Delta t)>

3. Videorecordings

3.1. UB recording:

3.2. Zoom recordings:

Key Points