Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 15, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4946009
Keywords
-
Funding
- U.S. Department of Energy
- National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]
- Center for Nonlinear Studies (CNLS) at LANL
- Center for Integrated Nanotechnology (CINT) at LANL
Ask authors/readers for more resources
The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission. Published by AIP Publishing.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available