Related papers: A Reciprocal-Space Formulation of Surface Hopping

We present the results of a recently developed approach where the interplay between the itinerant and localized character of electrons in narrow band materials is described by adding on-site correlation effects to a first principle band…

We discuss various bifurcation problems in which two isolated periodic orbits exchange periodic ``bridge'' orbit(s) between two successive bifurcations. We propose normal forms which locally describe the corresponding fixed point scenarios…

We determine the propagation properties of a quantum particle in a d-dimensional lattice with hopping disorder, delta-correlated in time. The system is delocalized: the averaged transition probability shows a diffusive behavior. Then,…

When two bodies get into contact, only a small portion of the apparent area is actually involved in producing contact and friction forces, because of the surface roughnesses. It is therefore crucial to accurately describe the morphology of…

In order for surface scattering models to be accurate they must necessarily satisfy energy conservation and reciprocity principles. Roughness scattering models based on Kirchoff's approximation or perturbation theory do not satisfy these…

In the standard mean-field treatment of superconductors, the electron-electron interactions are assumed to be written in terms of local density operators. However, more general interactions, such as pair-hopping interactions, may exist or…

A numerical method is described for studying how elastic waves interact with imperfect contacts such as fractures or glue layers existing between elastic solids. These contacts have been classicaly modeled by interfaces, using a simple…

In this paper a mathematical model is given for the scattering of an incident wave from a surface covered with microscopic small Helmholtz resonators, which are cavities with small openings. More precisely, the surface is built upon a…

The Su-Schrieffer-Heeger model is extended to the three and higher dimensional systems. Nearly or absolutely flat midgap surface and hypersurface bands are predicted based on the topological analysis, which do not require fine tuning of…

We propose a novel and systematic recurrence method for the energy spectra of non-Hermitian systems under open boundary conditions based on the recurrence relations of their characteristic polynomials. Our formalism exhibits better accuracy…

The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…

We study Hopf bifurcation from traveling-front solutions in the Cahn-Hilliard equation. The primary front is induced by a moving source term. Models of this form have been used to study a variety of physical phenomena, including pattern…

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense…

The possibility to apply phase-space methods to many-body interacting systems might provide accurate descriptions of correlations with a reduced numerical cost. For instance, the so--called stochastic mean-field phase-space approach, where…

Materials that have zero-energy flat band states on the surface may show surface superconductivity. Here we report a theoretical observation that a Hamiltonian describing a thin slab of topological nodal line semimetal, has zero energy…

We derive an effective cluster model to address the transport properties of mutually interacting small polarons. We propose a decoupling scheme where the hopping dynamics of any given particle is determined by separating out explicitly the…

Using first-principles calculations and angle-resolved photoemission, we show that the spin-orbit interaction leads to a strong splitting of the surface state bands on low-index surfaces of Bi. The dispersion of the states and the…

Semiclassical periodic-orbit theory and closed-orbit theory represent a quantum spectrum as a superposition of contributions from individual classical orbits. Close to a bifurcation, these contributions diverge and have to be replaced with…

We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and same electronic…

The Fokker-Planck equation describing the transport of energetic particles interacting with turbulence is difficult to solve analytically. Numerical solutions are of course possible but they are not always useful for applications. In the…