Related papers: A Reciprocal-Space Formulation of Surface Hopping
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molecular wavefunction [Abedi et al., PRL $\textbf{105}$, 123002…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
Dynamics of a particle diffusing in a confinement can be seen a sequence of bulk-diffusion-mediated hops on the confinement surface. Here, we investigate the surface hopping propagator that describes the position of the diffusing particle…
Recently, the mapping approach to surface hopping (MASH) was proposed as a method to simulate the non-adiabatic dynamics of two-level systems. It was shown that the method possesses many desirable qualities, both theoretically and through…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
We study ``frustrated'' hopping models, in which at least one energy band, at the maximum or minimum of the spectrum, is dispersionless. The states of the flat band(s) can be represented in a basis which is fully localized, having support…
The generalized Brillouin zone (GBZ) has been highly successful in characterizing the topology and band structure of non-Hermitian systems. However, its applicability has been challenged in spatially inhomogeneous settings, where the…
On the basis of the "molecular-orbital" representation which describes generic flat-band models, we propose a systematic way to construct a class of flat-band models with finite-range hoppings that have topological natures. In these models,…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
Non-Hermitian Hamiltonians enrich quantum physics by extending conventional phase diagrams, enabling novel topological phenomena, and realizing exceptional points with potential applications in quantum sensing. Here, we present an…
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its…
We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined with Gaussian…
We compute the energy spectrum of a nearest-neighbor electron hopping model for bi-layer graphene at commensurate twist angles. Specifically, we focus on the simplest bi-layer lattices, with moire patterns that have no subcells. The…
The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of…
Scattering of electronic waves in square and triangular lattice half-planes by a step on the surface is analyzed using the nearest-neighbour tight binding approximation. The changes in lattice spacing and the transfer integral between…
We develop a framework to describe a wide class of flat-band models, with and without a translational symmetry, by using "molecular orbitals" introduced in the prior work (HATSUGAI Y. and MARUYAMA I., \textit{EPL}, \textbf{95}, (2011)…
The quantum-classical Liouville equation describes the dynamics of a quantum subsystem coupled to a classical environment. It has been simulated using various methods, notably, surface-hopping schemes. A representation of this equation in…
We demonstrate that, for systems with spin-orbit coupling and an odd number of electrons, the standard fewest switches surface hopping (FSSH) algorithm does not conserve the total linear or angular momentum. This lack of conservation arises…
Schroedinger's equation with scalar and vector potentials is shown to describe "nothing but" hopping of a quantum particle on a lattice; any spatial variation of the hopping amplitudes acts like an external electric and/or magnetic field.…