Related papers: Simulating electronic coherences induced by conica…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
We present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential…
Many recent experimental ultrafast spectroscopy studies have hinted at non-adiabatic dynamics indicating the existence of conical intersections, but their direct observation remains a challenge. The rapid change of the energy gap between…
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the F\"orster and Redfield theories of excitation energy transfer. Whereas F\"orster theory relies on weak coupling between chromophores, and…
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified,…
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…
We introduce Masked Anchored SpHerical Distances (MASH), a novel multi-view and parametrized representation of 3D shapes. Inspired by multi-view geometry and motivated by the importance of perceptual shape understanding for learning 3D…
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models have been developed to understand cavity-modified…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
Analogue Hamiltonian simulation (AHS) in photonic systems can be an enticing alternative to direct experimental study of complex Hamiltonian systems as a result of the low cost and high degree of control one can have over the system's…
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its…
An iterative coupling algorithm based on restricted additive Schwarz domain decomposition is investigated to co-simulate electrical circuits with hybrid electromagnetic (EMT) and transient stability (TS) modeled using dynamic phasors. This…
In this work, we present the computational simulations of holographic metasurfaces to generation of the optical non-diffracting beams. The metasurfaces are designed by the holographic technique and the computer-generated holograms (CGHs) of…
In Integrated Sensing and Communication (ISAC) networks, distributed devices can cooperate to produce radio images of the surrounding environment by exploiting phase-coherent signal processing. However, existing imaging methods are not…
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a…
We propose a harmonic surface mapping algorithm (HSMA) for electrostatic pairwise sums of an infinite number of image charges. The images are induced by point sources within a box due to a specific boundary condition which can be…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical intersections (CIs), which generate coherences between electronic…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
Accurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) algorithm rigorously derived from the orbital quantum classical…