3. Nonadiabatic Dynamics and More with Libra
Overview
Teaching: min
Exercises: minQuestions
Objectives
Table of Content
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General overview of Libra - June 12, morning
1.1. Overview and Installation
1.2. Demonstrations
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Theory and Practice of NA-MD with Libra June 12, afternoon
2.2. NA-MD (TSH and Ehrenfest dynamics) for model Hamiltonians
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NA-MD for atomistic systems June 13, morning
3.1. Overview of the NBRA workflow. step4 (dynamics) within the NBRA settings
3.2. Computing NACs in the MO basis with DFTB+
3.3. Mapping single-particle properties to the Slater-determinants picture
3.4. Complete example with DFTB+
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NA-MD for atomistic systems June 13, afternoon
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[Additional material, in case we’ll have extra time]
5.1. Exact dynamics via SOFT-DVR
5.2. Hierarchical Equations of Motion (HEOM)
5.3. Wavepackets and Quantum Trajectories with Adaptive Gaussians (QTAG)
5.4. Getting started with developing and testing NAMD methods in Libra
1. General overview of Libra.
1.1. Overview and Installation (30 min)
This workshop will involve experience with Python-based software and packages. One that will be used extensively throughut the event is the Libra package developed by the Akimov group.
Although Libra and some of its strong and weak dependencies are already installed on UB CCR and will be directly accessible via the Jupyter notebooks on OnDemand, you may want/need to install them locally. Since most of the calculations we’ll be doing are not too intensive computationally, runnig most of them on your laptop shall not be a problem.
You may want to use this option, if you want to follow the hands-on exercises with Libra, but you have not been accepted as a fully-fledged participant (the participant without full access to UB CCR resources, which may be because of your geographic location at the moment).
Please follow the installation instructions to build the corresponding environment, install all needed dependencies and packages, and build and install the Libra code itself. Make sure to use the “devel” branch.
1.2. Demonstrations (60 min)
To start - clone thetutorials repository into your working directory
git clone https://github.com/compchem-cybertraining/Tutorials_Libra.git
Then let’s explore these tutorials
- Basic algebra
- Matrix decompositions
- Metropolis
- Gaussian Kernel Algorithm
- Runge-Kutta for classical MD
- Runge-Kutta for Liouville Eq
- ML Basics
- ML Derivatives
- CP2K input preparation
- QE: pdos, statistics, normal modes
- Extended Huckel Theory: electronic structure, orbitals, and pDOS
1.3. Videorecording of the session
2. Theory and Practice of NA-MD with Libra
2.1. Theoretical Introduction (120 min)
2.2. NA-MD (TSH and Ehrenfest dynamics) for model Hamiltonians (50 min + 50 min)
We will be working with these examples:
2.3. Videorecording of the session
3. NA-MD for atomistic systems, June 13, morning (Alexey Akimov)
3.1. Overview of the NBRA workflow. step4 (dynamics) within the NBRA settings (30 min)
3.2. Computing NACs in the MO basis with DFTB+ (30 min)
3.3. Mapping single-particle properties to the Slater-determinants picture (30 min)
3.4. Complete example with DFTB+ (60 min)
3.5. Interfacing Libra with external codes (30 min)
3.6. Videorecording of the session
4. NA-MD for atomistic systems, June 13, afternoon (Mohammad Shakiba)
5. Additional material, in case we’ll have extra time
5.1. Exact dynamics via SOFT-DVR
the wrapped up SOFT simulation and cool visualization
5.2. Hierarchical Equations of Motion (HEOM)
5.3 Wavepackets and Quantum Trajectories with Adaptive Gaussians (QTAG)
computing matrix elements, exercises
5.4. Getting started with developing and testing NAMD methods in Libra
Key Points