December 7, 2016
An interesting question is whether or not mean-field or “Ehrenfest” mixed quantum-classical dynamics can capture the quantized vibrational features in photoabsorption spectra that result from infrared and Raman-active vibrational transitions. We show that vibrational and electronic absorption spectra can be obtained together within a single Ehrenfest simulation. The electronic transitions show new sidebands that are […]
May 23, 2016
We’ve posted a few videos of some interesting electronic dynamics calculated with our new software package Chronus Quantum. A big thanks to our own Joshua Goings for making these. Check out how the electron density is perturbed by on resonant electric fields.
November 12, 2015
We are pleased to announce that the Beta version of Chronus Quantum is now available on GitHub! All are encouraged to obtain a copy of the code to aid in the open source, community-driven development of the this software package. Chronus Quantum is an ab initio computational chemistry software package that focuses on explicitly time-dependent […]