相关论文: An unambiguous and robust formulation for Wannier …
We report one algorithm for simulating oxygen $K$-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The $N$-electron wavefunction is formulated using the single Slater determinant, and…
We revisit the localization tensor (LT) from geometric and probabilistic perspectives and construct extensions that are naturally compatible with periodic boundary conditions (PBC), without redefining the position operator. In open boundary…
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are…
Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic…
A description of scalar charged particles, based on the Feshbach-Villars formalism, is proposed. Particles are described by an object that is a Wigner function in usual coordinates and momenta and a density matrix in the charge variable. It…
We consider the model of branching Brownian motion with a single catalytic point at the origin and binary branching. We establish some fine results for the asymptotic behaviour of the numbers of particles travelling at different speeds and…
We derive a multi-band formulation of the orbital magnetization in a normal periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern number, vanishes). Following the approach used recently to develop the single-band…
Unlike an equilibrium gas, the distribution of active particles can be very sensitive to what happens at the boundaries of their container. Experiments and simulations have previously highlighted the possibility of exploiting this behavior…
Charge and spin transport in spintronics devices can be described by a spin diffusion equation suitable for modelling scales much larger than the scattering and atomic scales. This work concerns the coarse graining procedure used to compute…
The problem of detection time distribution concerns a quantum particle surrounded by detectors and consists of computing the probability distribution of where and when the particle will be detected. While the correct answer can be obtained…
There are several inequivalent proposals in the literature for how to compute the probability distribution of the time that a detector registers for the arrival of a quantum particle. For two of these proposals, based on absorbing boundary…
In this article, we discuss the efficient ways of implementing the transparent boundary condition (TBC) and its various approximations for the free Schr\"{o}dinger equation on a hyperrectangular computational domain in $\field{R}^d$ with…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
The three-body problem is famously chaotic, with no closed-form analytical solutions. However, hierarchical systems of three or more bodies can be stable over indefinite timescales. A system is considered hierarchical if the bodies can be…
We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…
We compute the distribution function of single-level curvatures, $P(k)$, for a tight binding model with site disorder, on a cubic lattice. In metals $P(k)$ is very close to the predictions of the random-matrix theory (RMT). In insulators…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
We present a distributed formation control strategy for agents with a variety of dynamics to achieve a desired planar formation. Our approach is based on the barycentric-coordinate-based (BCB) control, which is fully distributed, does not…
We derive the limiting distribution of the barycenter $b_n$ of an i.i.d. sample of $n$ random points on a planar cone with angular spread larger than $2\pi$. There are three mutually exclusive possibilities: (i) (fully sticky case) after a…