6. SHARC

Overview

Teaching: min
Exercises: min

Questions

Objectives

1. Presentations

• Theory lecture “From Fewest-Switches Surface Hopping to Surface Hopping including Arbitrary Couplings and a Brief Overview over Practical Aspects”
• Hands-on task sheet “Preparation of Surface Hopping Trajectories with SHARC and OpenMolcas”
• Theory lecture “Excited States with Time-Dependent Density Functional Theory and with Linear Vibronic Coupling Models”
• Hands-on task sheet “Preparation and Execution of Surface Hopping Trajectories with SHARC and Linear Vibronic Coupling Models for Sulfur Dioxide”
• Application lecture “Trajectory Ensemble Analysis with SHARC”
• Hands-on task sheet “Analysis of Surface Hopping Trajectories obtained with SHARC and OpenMolcas”

2. Installation and execution

The SHARC package can be obtained from https://sharc-md.org/ and https://github.com/sharc-md/sharc/tree/master/bin. Please see manual for details on the general installation procedure. For installing pysharc, you can check the instructions on https://github.com/schnarc/SchNarc. However, if you do not need the machine learning packages, then you can create a simpler anaconda environment like this: “conda create -n pysharc python=2.7 numpy scipy h5py six matplotlib python-dateutil pyyaml pyparsing kiwisolver cycler netcdf4 hdf5 h5utils gfortran_linux-64” This anaconda environment is already installed for the Workshop.

3. Videorecordings

Afternoon, July 7 section

• Zoom recording

• Webcast

Morning, July 8 section

• Zoom recording

Afternoon, July 8 section

Key Points