Nonadiabatic Excited-State Dynamics with Machine Learning

Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence.

Within the fewest switches surface hopping (FSSH) formulation, a swarm of independent trajectories is propagated and the equations of motion for the quantum coefficients are evolved coherently along each independent nuclear trajectory. That is, the phase factors, or quantum amplitudes, are retained. At a region of strong coupling, a trajectory can branch into multiple wavepackets. Directly foll...

Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules.

Nonadiabatic dynamics generally defines the entire evolution of electronic excitations in optically active molecular materials. It is commonly associated with a number of fundamental and complex processes such as intraband relaxation, energy transfer, and light harvesting influenced by the spatial evolution of excitations and transformation of photoexcitation energy into electrical energy via c...

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adeninea)

Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials.

To design functional photoactive materials for a variety of technological applications, researchers need to understand their electronic properties in detail and have ways to control their photoinduced pathways. When excited by photons of light, organic conjugated materials (OCMs) show dynamics that are often characterized by large nonadiabatic (NA) couplings between multiple excited states thro...

Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parameters.

Nonadiabatic molecular dynamics simulations, involving multiple Born-Oppenheimer potential energy surfaces, often require a large number of independent trajectories in order to achieve the desired convergence of the results, and simulation relies on different parameters that should be tested and compared. In addition to influencing the speed of the simulation, the chosen parameters combined wit...