Related papers: Maximally-localized Wannier functions for disorder…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
A quantum particle can be localized in a disordered potential, the effect known as Anderson localization. In such a system, correlations of wave functions at very close energies may be described, due to Mott, in terms of a hybridization of…
When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…
Residual disorder due to fabrication imperfections has important impact in nanophotonics where it may degrade device performance by increasing radiation loss or spontaneously trap light by Anderson localization. We propose and demonstrate…
Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…
Recent years have seen tremendous developments in the use of machine learning models to link amino acid sequence, structure and function of folded proteins. These methods are, however, rarely applicable to the wide range of proteins and…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
Disorder plays a critical role in signal transport, by controlling the correlation of systems. In wave physics, disordered potentials suppress wave transport due to their localized eigenstates from random-walk scattering. Although the…
Precision is a virtue throughout science in general and in optics in particular where carefully fabricated nanometer-scale devices hold great promise for both classical and quantum photonics [1-6]. In such nanostructures, unavoidable…
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule…
The optical absorbance of 2D semiconductors is generalized to individual lattice sites through the topological marker formalism, yielding an absorbance marker. This marker allows to investigate the atomic scale variation of absorbance…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
The random-dimer model is probably the most popular model for a one-dimensional disordered system where correlations are responsible for delocalization of the wave functions. This is the primary model used to justify the insulator-metal…
We study analytically and numerically the Anderson model in one dimension with "stealthy" disorder, defined as having a power spectrum that vanishes in a continuous band of wave numbers. Motivated by recent studies on the optical…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
The method of angular photonic correlations of spontaneous emission is introduced as an experimental, purely optical scheme to characterize disorder in semiconductor nanostructures. The theoretical expression for the angular correlations is…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
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…
Based on distributions of local Green's functions we present a stochastic approach to disordered systems. Specifically we address Anderson localisation and cluster effects in binary alloys. Taking Anderson localisation of Holstein polarons…
Eigenfunctions of 1d disordered Hamiltonian with constant imaginary vector potential are investigated. Even within the domain of complex eigenvalues the wave functions are shown to be strongly localized. However, this localization is of a…