8 papers
Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with Light
Yetmgeta Aklilu, Tiany Yang, Cody Covington +1
We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fier…
Ab initio study of highly charged ion-induced Coulomb explosion imaging
Misa Viveiros, Samuel S. Taylor, Cody Covington +1
We present a theoretical investigation of ion-induced Coulomb explosion imaging (CEI) of pyridazine molecules driven by energetic C projectiles, using time-dependent density…
Ultrafast Relaxation Dynamics of Inner-Shell Vacancies in Hydrated Pyrrole
Kedong Wang, Bohui Wan, Cody L. Covington +1
We employ real-space, real-time time-dependent density functional theory (TDDFT) combined with Ehrenfest dynamics to investigate ultrafast intermolecular relaxation following inner…
Low-energy proton impact dynamics on hydrocarbons: Dependence on kinetic energy and incident site
Misa Viveiros, Roy Lau, Samuel S. Taylor +4
The dynamics of low-energy proton collisions with hydrocarbon with hydrocarbon molecules are investigated using real-time time-dependent density functional theory. Through systemat…
Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities
Yetmgeta Aklilu, Matthew Shepherd, Cody L. Covington +1
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formali…
Time-dependent density-functional study of intermolecular Coulombic decay for 2a ionized water dimer
Kedong Wang, Cody L. Covington, Kalman Varga
A real-space, real-time time-dependent density functional theory (RT-TDDFT) with Ehrenfest dynamics is used to simulate intermolecular Coulombic decay (ICD) processes following the…