Electronic Spectroscopy with VOTCA and LAMMPS

Christoph Junghans Christoph Junghans
Los Alamos National Lab
Bjoern Baumeier Bjoern Baumeier
Eindhoven University of Technology
Ruben Gerritsen Ruben Gerritsen
Eindhoven University of Technology
  • Thursday, 13 Aug 2020
  • 14:00 - 15:00 EDT
Part 1 Slides
Part 2 Slides

VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for evaluating static and dynamic properties of electronic excitations in molecular materials.

In this breakout session, we will give a brief overview about the various modules of VOTCA and its interface with LAMMPS. In particular, we will focus in an interactive tutorial on the theoretical background and practical steps needed to calculate electronic spectra (photoelectron spectroscopy and optical spectroscopy) in hybrid quantum-classical settings. We illustrate the methods with the example of determining solvatochromic shifts in the spectroscopy of acetone in water.