Related papers: Rate theory for correlated processes: Double-jumps…
Using a theory of large amplitude collective motion, the adiabatic self-consistent collective coordinate method, we derive reaction path for the fusion process at sub-barrier energies. The collective Hamiltonian to describe the fusion…
We consider a jump-diffusion process on a bounded domain with reflection at the boundary, and establish long-term results for a general additive process of its path. This includes the long-term behaviour of its occupation time in the…
Microscopic surface diffusivity theory based on atomic ionization energy concept is developed to explain the variations of the atomic and displacement polarizations with respect to the surface diffusion activation energy of adatoms in the…
The migration of active particles in slowly moving, crowded, and heterogeneous media is fundamental to various biological processes and technological applications, such as cargo transport. In this study, we numerically investigate the…
We investigate the diffusive motion of an overdamped classical particle in a 1D random potential using the mean first-passage time formalism and demonstrate the efficiency of this method in the investigation of the large-time dynamics of…
We have calculated the vibrational dynamics and thermodynamics for Cu adatom hopping on terraces and near step edges on Cu(100) and Cu(110), using the embedded atom method for the interatomic potential. The local vibrational densities of…
Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…
We study front propagation in the reversible reaction-diffusion system A + A <-> A on a 1-d lattice. Extending the idea of leading particle in studying the motion of the front we write a master equation in the stochastically moving frame…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
Instanton rate theory is used to study tunneling events in a wide range of systems including low-temperature chemical reactions. Despite many successful applications, the method has never been obtained from first principles, relying instead…
We study the spontaneous excitation of an accelerated multilevel atom in dipole coupling to the derivative of a massless quantum scalar field and separately calculate the contributions of the vacuum fluctuation and radiation reaction to the…
Positively (resp. negatively) associated point processes are a class of point processes that induce attraction (resp. inhibition) between the points. As an important example, determinantal point processes (DPPs) are negatively associated.…
The role of incoherent tunneling in the diffusion of light atoms on surfaces is investigated. With this purpose, a Chudley-Elliot master equation constrained to nearest neighbors is considered within the Grabert-Weiss approach to quantum…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
Model analogies and exchange of ideas between physics or chemistry with biology or epidemiology have often involved inter-sectoral mapping of techniques. Material mechanics has benefitted hugely from such interpolations from mathematical…
Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice gas model we study how the interplay between active and…
We present a novel path-integral method for the determination of time-dependent and time-averaged reaction rates in multidimensional, periodically driven escape problems at weak thermal noise. The so obtained general expressions are…
Based on a semi-empirical generalized Anderson-Newns model we construct a pseudo-particle description for electron emission due to de-excitation of metastable molecules at surfaces. The pseudo-particle approach allows us to treat resonant…
Reaction-diffusion processes in two-dimensional percolating structures are investigated. Two different problems are addressed: reaction spreading on a percolating cluster and front propagation through a percolating channel. For reaction…
We theoretically study the transport properties of self-propelled particles on complex structures, such as motor proteins on filament networks. A general master equation formalism is developed to investigate the persistent motion of…