Related papers: Efficient O(N^1.5) Electronic Structure Computatio…
A theoretical model is presented to compute the electronic band structures and optical absorption spectra for twisted incommensurate few-layers graphene (tLFG) systems of arbitrary architecture. This is accomplished using an integrated…
We theoretically investigate the electronic structures of moir\'{e} superlattices arising in monolayer / bilayer graphene stacked on hexagonal boron nitride (hBN) in presence and absence of magnetic field. We develop an effective continuum…
We study the atomic and electronic structures of the commensurate double moir\'{e} superlattices in fully relaxed twisted bilayer graphene (TBG) nearly aligned with the hexagonal boron nitride (BN). The single-particle effective Hamiltonian…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…
Twisted bilayer graphene (TBG) exhibits a wide range of intriguing physical properties, such as superconductivity, ferromagnetism, and superlubricity. Depending on the twist angle, periodic moir\'e superlattices form in twisted bilayer…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
Forming long wavelength moir\'e superlattices (MSL) at small-angle twist van der Waals (vdW) bilayers has been a key approach to creating moir\'e flat bands. The small-angle twist, however, leads to strong lattice reconstruction, causing…
We study the low-energy electronic structure of heterostructures formed by one sheet of graphene placed on a monolayer of ${\rm NbSe_2}$. We build a continuous low-energy effective model that takes into account the presence of a twist angle…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
Here we introduce a numerical method for computing conductivity via the Kubo Formula for incommensurate 2D bilayer heterostructures using a tight-binding framework. We begin with deriving the momentum space formulation and Kubo Formula from…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
Moir\'e structures formed by twisting three layers of graphene with two independent twist angles present an ideal platform for studying correlated quantum phenomena, as an infinite set of angle pairs is predicted to exhibit flat bands.…
Soft slender structures are ubiquitous in natural and artificial systems and can be observed at scales that range from the nanometric to the kilometric, from polymers to space tethers. We present a practical numerical approach to simulate…
Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…
Close to a magical angle, twisted bilayer graphene (TBLG) systems exhibit isolated flat electronic bands and, accordingly, strong electron localization. TBLGs have hence been ideal platforms to explore superconductivity, correlated…
We consider one-dimensional deterministic and random tight-binding Hamiltonians modeling electronic properties of twisted bilayer materials. When the twisted structure is incommensurate, we prove convergence of the density of states measure…
An algorithm for the direct inversion of the linear systems arising from Nystrom discretization of integral equations on one-dimensional domains is described. The method typically has O(N) complexity when applied to boundary integral…