Related papers: A Reciprocal-Space Formulation of Surface Hopping
The theory of bulk orbital magnetization has been formulated both in reciprocal space based on Berry curvature and related quantities, and in real space in terms of the spatial average of a quantum mechanical local marker. Here we consider…
We develop a sampling scheme on the sphere that permits accurate computation of the spherical harmonic transform and its inverse for signals band-limited at $L$ using only $L^2$ samples. We obtain the optimal number of samples given by the…
Given a triangulation of a closed orientable surface, we place single-mode resonators or single-orbital artificial atoms at its vertices, edges and facets, and we devise near-neighbor hopping terms derived from the boundary and Poincar\'e…
Flat bands correspond to the spatial localization of a quantum particle moving in a field with discrete or continuous translational invariance. The canonical example is the flat Landau levels in a homogeneous magnetic field. Several…
The present work proposes an approach for fluid-solid and contact interaction problems including thermo-mechanical coupling and reversible phase transitions. The solid field is assumed to consist of several arbitrarily-shaped, undeformable…
The spatial Kepler problem with a perturbation satisfying the rotational symmetry w.r.t. the $z$-axis and the reflection symmetry w.r.t. the $(x, y)$-plane, can be reduced to an Hamiltonian system with 2 degrees of freedom after fixing the…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
Coarse-grained modeling of dynamics on vicinal surfaces concentrates on the diffusion of adatoms on terraces with boundary conditions at sharp steps, as first studied by Burton, Cabrera and Frank (BCF). Recent electromigration experiments…
We construct an effective Hamiltonian for the motion of T2g highly correlated states in NaxCoO2. We solve exactly a multiband model in a CoO6 cluster with electronic occupation corresponding to a nominal Co valence of either +3 or +4. Using…
Surface impedance is an important concept in classical wave systems such as photonic crystals (PCs). For example, the condition of an interface state formation in the interfacial region of two different one-dimensional PCs is simply Z_SL…
We study a two-dimensional model of topological superconductor with equal spin pairing and repulsive Hubbard interaction. When the pairing gap equals to the hopping constant, half of the spectrum of this model are flat bands, which makes…
A rigorous mathematical model and an efficient computational method are proposed to solving the inverse elastic surface scattering problem which arises from the near-field imaging of periodic structures. We demonstrate how an enhanced…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
In narrow-band systems, correlated contribution to effective hopping becomes important, and one needs to carefully consider three types of hopping processes: between doubly and singly occupied sites, between singly occupied and empty sites,…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
Space-time varying media enable unprecedented control over electromagnetic waves, yet most existing studies assume idealized, nondispersive materials and thus fail to capture the intrinsic frequency dispersion of realistic platforms. Here,…
We study the emergence of non-Hermitian band topology in a two-dimensional metal with planar spiral magnetism due to a momentum-dependent relaxation rate. A sufficiently strong momentum dependence of the relaxation rate leads to exceptional…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
This paper investigates the global properties of a class of spherically symmetric spacetimes. The class contains the maximal development of asymptotically flat spherically symmetric initial data for a wide variety of coupled Einstein-matter…
The classical approach to the study of dynamical systems consists in representing the dynamics of the system in the form of a "source-sink", that means identifying an attractor-repeller pair, which are attractor-repellent sets for all other…