Related papers: Surface Hopping Dynamics Including Intersystem Cro…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
Recently, the technique of counterdiabatic driving, which provides an effective strategy for accelerating adiabatic quantum evolution, has been widely applied in the preparation of many-body quantum states. In this work, we propose a…
We consider quantum rings realized in materials where the dynamics of charge carriers mimics that of two-dimensional (2D) Dirac electrons. A general theoretical description of the ring-subband structure is developed that applies to a range…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
We study the effects of generic short-ranged interactions on a system of 2D Dirac fermions subject to a special kind of static disorder, often referred to as ``chiral.'' The non-interacting system is a member of the disorder class BDI [M.…
We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulations. The method proceeds by separating phase space into…
In this work we consider a general non-autonomous hybrid system based on the integrate-and-fire model, widely used as simplified version of neuronal models and other types of excitable systems. Our unique assumption is that the system is…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiabatic dynamics in the semiclassical regime. An improved…
In this paper, we consider the numerical approximations for a hydrodynamical model of smectic-A liquid crystals. The model, derived from the variational approach of the modified Oseen-Frank energy, is a highly nonlinear system that couples…
In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical non-adiabatic transition between different potential energy surfaces in which cases the classical Born-Oppenheimer approximation breaks down. The…
Molecular representations are of fundamental importance for the modeling and analysis of molecular systems. Representation models and in general approaches based on topological data analysis (TDA) have demonstrated great success in various…
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
A major drawback of adiabatic quantum computing (AQC) is fulfilling the energy gap constraint, which requires the total evolution time to scale inversely with the square of the minimum energy gap. Failure to satisfy this condition violates…
The study of reaction-diffusion systems on networks is of paramount relevance for the understanding of nonlinear processes in systems where the topology is intrinsically discrete, such as the brain. Until now reaction-diffusion systems have…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
The use of adiabatic passage techniques to mediate particle transport through real space, rather than phase space is becoming an interesting possibility. We have investigated the properties of Coherent Tunneling Adiabatic Passage (CTAP)…