Related papers: Maximally-Localized Exciton Wannier Functions for …
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…
We propose a method for calculating exciton spectra and wavefunctions for model lattice Hamiltonians, based on real-space electron-hole propagators. We verify that our results agree with those of the continuum approximation in the limit of…
The concept of an exciton as a quasiparticle that represents collective excited states was originally adapted from solid-state physics and has been successfully applied to molecular aggregates by relying on the well-established limits of…
Wannier function expansions are well suited for the description of photonic- crystal-based defect structures, but constructing maximally localized Wannier functions by optimizing the phase degree of freedom of the Bloch modes is crucial for…
A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
We study exciton energy spectrum and their propagation in moir\'e superlattices formed in transition metal dichalcogenide heterobilayers. In such structures, as a result of weak interlayer interaction, an effective, moir\'e, potential…
In this work we predict the existence of a novel species of Wannier excitons when exposed to crossed electric and magnetic fields. In particular, we present a theory of giant-dipole excitons in $\textrm{Cu}_2\rm O$ in crossed fields. Within…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
We develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized…
We study the texture of the exciton condensate at low temperatures in an independently gated electron-hole bilayer system. A model Hamiltonian is solved in real space within a mean-field approximation. It is found that, with increased…
Moir\'e superlattices of transition-metal dichalcogenide bilayers host strong Coulomb interactions residing in narrow electron bands, leading to correlated insulating states at fractional carrier doping densities, known as generalized…
Excitons are neutral excitations that are composed of electrons and holes bound together by their attractive Coulomb interaction. The electron and the hole forming the exciton also interact with the underlying atomic lattice, and this…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
Double layer systems where one layer has electrons and the holes are in a parallel layer a distance d away are expected to undergo excitonic condensation at low temperature. This excitonic condensate is traditionally described by a…
Several theoretical predictions have claimed that the neutral exciton of TMDCs splits into a transversal and longitudinal exciton branch, with the longitudinal one, which is the upper branch, exhibiting an extraordinary strong dispersion in…
Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…