Abstract:We present an open-source software package, NIC-CAGE (Novel Implementation of Constrained Calculations for Automated Generation of Excitations), for predicting quantum optimal control fields in photo-excited chemical systems. Our approach utilizes newly derived analytic gradients for maximizing the transition probability (based on a norm-conserving Crank-Nicolson propagation scheme) for driving a system from a known initial quantum state to another desired state. The NIC-CAGE code is written in the MATLAB and … Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.