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Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Physically accurate and mathematically tractable models are presented to characterize scattering and reflection properties of reconfigurable intelligent surfaces (RISs). We take continuous and discrete strategies to model a single patch and…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
A new particle-based sampling and approximate inference method, based on electrostatics and Newton mechanics principles, is introduced with theoretical ground, algorithm design and experimental validation. This method simulates an…
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
We investigate two well-known approaches for extending the fewest switches surface hopping (FSSH) algorithm to periodic time-dependent couplings. The first formalism acts as if the instantaneous adiabatic electronic states were standard…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the…
Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…
Ion Beam Sputtering (IBS) is a cost-effective technique able to produce ordered nanopatterns on the surfaces of different materials. To date, most theoretical studies of this process have focused on systems which become amorphous under…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
A kinetic ion induced electron emission (IIEE) model for general applications is developed to obtain the emitted electron energy spectrum for a distribution of ion impacts on a metallic surface. We assume an ionization cascade mechanism and…
The interplay between interactions and decoherence in many-body systems is of fundamental importance in quantum physics: Decoherence can degrade correlations, but can also give rise to a variety of rich dynamical and steady-state behaviors.…
Electrochemical Impedance Spectroscopy (EIS) is a crucial technique for assessing corrosion of a metallic materials. The analysis of EIS hinges on the selection of an appropriate equivalent circuit model (ECM) that accurately characterizes…
A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, [Ha, Lee, Min, J. Phys. Chem. Lett. 9, 1097 (2018)] introduces an additional term in the electronic equation of surface-hopping, which couples…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…