Related papers: Linear Scaling Approach for Optical Excitations Us…
A new, exact method for calculating excitonic absorption in superlattices is described. It is used to obtain high resolution spectra showing the saddle point exciton feature near the top of the miniband. The evolution of this feature is…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
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…
We propose an efficient algorithm for reconstructing one-dimensional wide-band line spectra from their Fourier data in a bounded interval $[-\Omega,\Omega]$. While traditional subspace methods such as MUSIC achieve super-resolution for…
Computing excitonic spectra in quasicrystal and super-moir\'e systems constitutes a formidable challenge due to the exceptional size of the excitonic Hilbert space. Here, we demonstrate a tensor-network method for the real-space…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
We show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such systems relied on numerically diagonalizing the dense and…
Core-level X-ray photoelectron spectroscopy (XPS) is a useful measurement technique for investigating the electronic states of a strongly correlated electron system. Usually, to extract physical information of a target object from a…
Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge…
The main problem in theoretical analysis of structures with strong confinement is the fact that standard mathematical tools: differential equations and Fourier's transformations are no longer applicable. In this paper we have demonstrated…
Accurate and efficient calculation of optical response properties of solid materials is still challenging. We present a meta-generalized gradient approximation (metaGGA) density functional based time-dependent and dielectric function…
Numerical calculations of excitonic properties of novel nanostructures, such as nanowire and crystal phase quantum dots, must combine atomistic accuracy with an approachable computational complexity. The key difficulty comes from the fact…
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…
Based on recently introduced efficient quantum state tomography schemes, we propose a scalable method for the tomography of unitary processes and the reconstruction of one-dimensional local Hamiltonians. As opposed to the exponential…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
We have theoretically studied exciton states and photoluminescence spectra of strained wurtzite AlGaN/GaN quantum-well heterostructures. The electron and hole energy spectra are obtained by numerically solving the Schr\"odinger equation,…
Twisted bilayers of two-dimensional (2D) materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of these properties has remained a significant challenge as a…
We investigate the effect of exciton coupling on the optical absorption spectrum of polymer molecules under conditions of strong inhomogeneous broadening. We demonstrate that the dependence of the maximum in the rescaled absorption spectrum…