Related papers: A Reciprocal-Space Formulation of Surface Hopping
The diagram technique for the one-band Hubbard model is formulated for the case of moderate to strong Hubbard repulsion. The expansion in powers of the hopping constant is expressed in terms of site cumulants of electron creation and…
In a minimalistic view, the use of noncommutative coordinates can be seen just as a way to better express non-local interactions of a special kind: 1-particle solutions (wavefunctions) of the equation of motion in the presence of an…
Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are…
An electron moving in a magnetically ordered background feels an effective magnetic field that can be both stronger and more rapidly varying than typical externally applied fields. One consequence is that insulating magnetic materials in…
Using a Fourier approach we offer a general solution to calculations of slip velocity within the circuit description of the electro-hydrodynamics in a binary electrolyte confined by a plane surface with a modulated surface potential. We…
We report the theoretical discovery of a large class of 2D tight-binding models containing nearly-flat bands with nonzero Chern numbers. In contrast with previous studies, where nonlocal hoppings are usually required, the Hamiltonians of…
In this paper, we consider inverse time-harmonic acoustic and electromagnetic scattering from locally perturbed rough surfaces in three dimensions. The scattering interface is supposed to be the graph of a Lipschitz continuous function with…
The efforts of this Note are aimed at understanding various phenomena in digital space that are incomplete and difficult to define, and to translate them into language from research fields that are based on existing large-scale experimental…
We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the strategy which allows us to propose a robust surface hopping…
In this work, we employ trajectory-based simulations to predict the electronic coherences created by nonadiabatic dynamics near conical intersections. The mapping approach to surface hopping (MASH) is compared with standard fewest-switches…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
Turing bifurcation and Hopf bifurcation are two important kinds of transitions giving birth to inhomogeneous solutions, in spatial or temporal ways. On a disk, these two bifurcations may lead to equivariant Turing-Hopf bifurcations. In this…
A method to approximate transmission probabilities for a nonseparable multidimensional barrier is applied to a waveguide model. The method uses complex barrier-crossing orbits to represent reaction probabilities in phase space and is…
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…
In this paper, we present quantum algorithms for a class of highly-oscillatory transport equations, which arise in semiclassical computation of surface hopping problems and other related non-adiabatic quantum dynamics, based on the…
The topology of the orbit space, $Y$, for the action of the complex conjugation on a complex surface, $X$, defined over reals, is studied. I give a criterion for blow-up stable triviality of $Y$ (which implies vanishing of its…
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this…
Be it to aerate a glass of wine before tasting, to accelerate a chemical reaction or to cultivate cells in suspension, the "swirling" (or orbital shaking) of a container ensures good mixing and gas exchange in an efficient and simple way.…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
In this presentation, we analytically derive the dispersion equation for surface waves traveling along reactive boundaries which are periodically modulated in time. In addition, we show numerical results for the dispersion curves and…