相关论文: Vacuum Wannier Functions for First-Principles Scat…
The global symmetry data of a $D$-dimensional absolute quantum field theory can sometimes be packaged in terms of a $(D+1)$-dimensional bulk system obtained by extending along an interval, with a relative QFT$_D$ at one end and suitable…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
We develop a wavefunction approach to describe the scattering of two photons on a quantum emitter embedded in a one-dimensional waveguide. Our method allows us to calculate the exact dynamics of the complete system at all times, as well as…
Quantum emitters in two-dimensional hexagonal boron nitride (h-BN) have generated significant interest due to observations of ultra-bright emission made at room temperature. The expectation that solid-state emitters exhibit broad…
A general analysis of undistorted propagation of localized wavepackets in photonic crystals based on a Wannier-function expansion technique is presented. Different kinds of propagating and stationary spatio-temporal localized waves are…
We consider mathematical models of the weak decay of the vector bosons $W^{\pm}$ into leptons. The free quantum field hamiltonian is perturbed by an interaction term from the standard model of particle physics. After the introduction of…
A general problem of $2\rightarrow N_f$ scattering is addressed with all the states being wave packets with arbitrary phases. Depending on these phases, one deals with coherent states in $(3+1)$ D, vortex particles with orbital angular…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
A numerical recipe is given for obtaining the density image of an initially compact quantum mechanical wavefunction that has expanded by a large but finite factor under free flight. The recipe given avoids the memory storage problems that…
In a preceding paper we introduced a formalism to study the scattering of low intensity fields from a system of multi-level emitters embedded in a $3$D dielectric medium. Here we show how this photon-scattering relation can be used to…
Wigner functions help visualise quantum states and dynamics while supporting quantitative analysis in quantum information. In the discrete setting, many inequivalent constructions coexist for each Hilbert-space dimension. This fragmentation…
We demonstrate that scattering of particles strongly interacting in three dimensions (3D) can be suppressed at low energies in a quasi-one-dimensional (1D) confinement. The underlying mechanism is the interference of the s- and p-wave…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
We apply a recently developed method combining first principles based Wannier functions with solutions to the Bogoliubov-de Gennes equations to the problem of interpreting STM data in cuprate superconductors. We show that the observed…
For non-interacting electrons the one-particle density matrix and the related Wannier functions characterize a material as insulating or metallic. Introducing many-body Wannier functions, we show that this characterization can be carried…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…