Overview

Teaching: min
Exercises: min

Questions

Objectives

Table of Content

1. General overview of Libra. Demos on various auxiliary capabilities and simple hands ons
2. Quantum Trajectories with Adaptive Gaussians (QTAG)
3. HEOM and DVR in Libra. Lecture, Demo, and Hands on
4. Theory of adiabatic and nonadiabatic dynamics. Lecture
5. NA-MD in finite and condensed matter systems with xTB and TD-DFT with Libra/CP2k code
6. TSH and Ehrenfest dynamics with model Hamiltonians in Libra. Hands on
7. Machine learning capabilities of Libra: Lecture, Demo, and Hands on
8. NA-MD with ML in Libra. Theory. Hands on
9. NA-MD calculations in condensed matter systems with Libra/QE/eQE and other codes

To start - clone thetutorials repository into your working directory

  git clone https://github.com/compchem-cybertraining/Tutorials_Libra.git

1. General overview of Libra. Demos on various auxiliary capabilities and simple hands ons

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1.1. Slides

1.2. Videorecording of the session

• Libra overview

• Libra demonstrations

1.3. Demonstrations (5 min each)

• Basic algebra
• Matrix decompositions
• Statistics
• Metropolis
• Runge-Kutta for classical MD
• Runge-Kutta for Liouville Eq
• Program-specific utility functions

1.4. Homeworks

• Create your project directory and a README.md file on this GitHub repository

• (Optional) Implement one of the published model Hamiltonians and create a PR to Libra, make sure to document your code

2. Quantum Trajectories with Adaptive Gaussians (QTAG). By Matthew Dutra

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2.1. Slides

2.2. Videorecording of the session

2.3. Demonstrations

• Tutorial

2.4. Homeworks

3. HEOM and DVR in Libra. Lecture, Demo, and Hands on

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3.1. Slides

3.2. Videorecording of the session

3.3. Demonstrations

• 1_gaussian/1_matrix_elements

  computing matrix elements, exercises

• 2_dvr_basics/tutorial and 4_more/Tutorial1

  introduce key ideas, some exercises, HDF5 files

  PROBLEM Write a function that would return a subset of points [i_0, i_1, i_2, ... i_{N-1}] with a fixed value of one projection i_a This in needed to compute the hyperplane and to compute the flux through that hyperplane. Avoid a brute-force approach - it has to be efficient. This could be your project and the solution could be a PR to the code.

• 3_soft_propagation/tutorial

  the wrapped up SOFT simulation and cool visualization

• HEOM tutorial

3.4. Homeworks

• Do the exercises described in the Tutorials above

• Explore Hamiltonian or Hamiltonians of your choice with the HEOM method. Explore the convergence with respect to the number of Matsubara frequences and the hierarchy level.

• Study the convergence properties of HEOM method for various reorganization energies and bath temperatures

4. Theory of adiabatic and nonadiabatic dynamics. Lecture

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4.1. Slides

4.2. Videorecording of the session

• Zoom

• Webcast

4.3. Demonstrations

4.4. Homeworks

5. NA-MD in finite and condensed matter systems with xTB and TD-DFT with Libra/CP2k code

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5.1. Slides

5.2. Videorecording of the session

Morning, July 5 section

• Zoom

• Webcast

Afternoon, July 5 section

• Zoom

• Webcast

5.3. Demonstrations

• Step 1, cp2k/DFT
• Step 2, cp2k/DFT
• Step 3, cp2k/DFT
• Step 4, cp2k/DFT

5.4. Homeworks

6. TSH and Ehrenfest dynamics with model Hamiltonians in Libra. Hands on

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6.1. Slides

6.2. Videorecording of the session

Zoom:

Webcast

6.3. Demonstrations

• namd_workflow, scattering calculations
• lower level functions, adiabatic, Ehrensfest, and TSH calculations

6.4. Homeworks

7. Machine learning capabilities of Libra: Lecture, Demo, and Hands on

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7.1. Slides

7.2. Videorecording of the session

7.3. Demonstrations

• Basics
• Derivatives
• Advanced

7.4. Homeworks

• Complete the homeworks given in the tutorials

8. NA-MD with ML in Libra. Theory. Hands on

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8.1. Slides

8.2. Videorecording of the session

Afternoon, July 14 section

• Zoom

8.3. Demonstrations

8.4. Homeworks

9. NA-MD calculations in condensed matter systems with Libra/QE/eQE and other codes

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9.1. Slides

No

9.2. Videorecording of the session

Afternoon, July 12 section

• Zoom

9.3. Demonstrations

• Interfaces with other codes

  For the DFTB+ part, make sure to download the parameters files and change kernel to libra-latest

• DFTB+, command-line example

  Make sure to download the parameters files and change kernel to libra-latest

• QE, Jupyter demonstration

  Make sure to download the PP files and change kernel to libra-latest

• QE, Jupyter demonstration

  Make sure to download the PP files and change kernel to libra-latest Make sure to use the absolute path for the pseudopotential dir

• QE, command-line and Jupyter examples

  Show the NAC calculcations with eQE

9.4. Homeworks

Key Points