相关论文: Electron localization in the insulating state: app…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

Anderson localization is a general phenomenon of wave physics, which stems from the interference between multiple scattering paths1,2. It was originally proposed for electrons in a crystal, but later was also observed for light3-5,…

We discuss the possibility of localizing an electron in a highly excited Rydberg state. The second-order correlation of emitted photons is the tool for the determination of electron position. This second-order correlation of emitted…

We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of…

The electronic structure of nanowires in contact with metallic electrodes of experimentally relevant sizes is calculated by incorporating the electrostatic polarization potential into the atomistic single particle Schr\"odinger equation. We…

The electron localization in the dissociation of the asymmetric charged molecular ion HeH$^{2+}$ exposed to an intense few-cycle laser pulse is studied by solving numerically the 3D time-dependent Schr\"odinger equation. By varying the…

We derive the charge density up to second order in spatial gradient in inhomogeneous crystals using the semiclassical coarse graining procedure based on the wave packet method. It can be recast as divergence of polarization, whose…

We develop a numerical technique to study Anderson localization in interacting electronic systems. The ground state of the disordered system is calculated with quantum Monte-Carlo simulations while the localization properties are extracted…

With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…

Manipulating energy levels while controlling the electron localization is an essential step for many applications of confined systems. In this paper we demonstrate how to achieve electron localization and induce energy level oscillation in…

Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…

We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…

We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…

Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…

This work considers finding optimal positions for the electrodes within the Bayesian paradigm based on available prior information on the conductivity; the aim is to place the electrodes so that the posterior density of the (discretized)…

We propose an approach to position measurements based on the hypothesis that the action of a position detector on a quantum system can be effectively described by a dissipative disordered potential. We show that such kind of potential is…

We discuss the formation of crystalline electron clusters in semiconductor quantum dots and of crystalline patterns of neutral bosons in harmonic traps. In a first example, we use calculations for two electrons in an elliptic quantum dot to…

Anderson localization of classical waves in disordered media is a fundamental physical phenomenon that has attracted attention in the past three decades. More recently, localization of polar excitations in nanostructured metal-dielectric…

Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and…

The localization of two interacting electrons in a coupled-quantum-dots semiconductor structure is demonstrated through numerical calculations of the time evolution of the two-electron wave function including the Coulomb interaction between…