Los Alamos National Labs with logo 2021

Computing light induced molecular dynamics

NEXMD software package models conversion of energy from photons into electrical or chemical energy through interacting electronic and nuclear motions.


NEXMD modeling migration of electron-hole pair

Artistic view of the migration of electron-hole pairs (excitons) to different molecular branches followed by carrier dissociation. Electronic energy is transferred to atomic vibrations that promote energy transfer. The electronic energy conversion and atomic motions are modeled using the Non-adiabatic EXcited state Molecular Dynamics (NEXMD) software package.

Computing light induced molecular dynamics

Compared to classical molecular dynamics modeling software, NEXMD introduces the interaction between electron and nuclear motions (vibrations) that drives exciton migration and splitting. NEXMD simulations can be used to investigate a variety of light-induced processes (i.e. bond breaking reactions and isomerization, energy and charge transfer, exciton trapping) that are relevant for technological applications.

The NEXMD software introduces several new theoretical advances. For the first time, dielectric environment can be included in the exciton dynamics. The new solvent models reveal intricate details of how the environment can play a critical role in stabilizing charge transfer and influencing the lifetime and migration of excitons. The NEXMD also incorporates new algorithms allowing simulations to reach unprecedented length and timescales allowing simulation results to be directly connected to experiments.

Full paper (pdf)