Related papers: Efficient O(N^1.5) Electronic Structure Computatio…
Moir\'e materials host a wealth of intertwined correlated and topological states of matter, all arising from flat electronic bands with nontrivial quantum geometry. A prominent example is the family of alternating-twist magic-angle graphene…
A scalable tight-binding model is applied for large-scale quantum transport calculations in clean graphene subject to electrostatic superlattice potentials, including two types of graphene superlattices: moir\'e patterns due to the stacking…
A detailed understanding of interacting electrons in twisted bilayer graphene (tBLG) near the magic angle is required to gain insights into the physical origin of the observed broken symmetry phases. Here, we present extensive atomistic…
Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists $N_t$ varying from 0 to 7 (the case $N_t$=1 corresponds to a half-twist M\"obius nanoribbon) are presented in this work. Their…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
A method in which electromagnetic properties of hadrons are studied by direct simulation of dynamical photon effects is applied to the extraction of the isomultiplet structure of the octet baryons. Using 187 configurations at $\beta=5.7$…
Developing graphene-based nanoelectronics hinges on opening a band gap in the electronic structure of graphene, which is commonly achieved by breaking the inversion symmetry of the graphene lattice via an electric field (gate bias) or…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
A system of ${N_{osc}}$ charged oscillators interacting with the electromagnetic field, spatially confined in a 3D lattice of sub-wavelength dimension, can condense into a superradiant coherent state if appropriate density and frequency…
The study of moir\'e engineering started with the advent of van der Waals heterostructures in which stacking two-dimensional layers with different lattice constants leads to a moir\'e pattern controlling their electronic properties. The…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient…
Although the strongly interacting flat bands in twisted bilayer graphene (TBG) have been approached using the minimal Bistritzer-MacDonald (BM) Hamiltonian, there is mounting evidence that strain and lattice relaxation are essential in…
An algebraic geometry method is used to calculate the moments of the electron density of states as a function of the energy for lattices in the tight binding approximation. Interpreting the moments as the Mellin transform of the density…
In this article, we present an $O(N \log N)$ rapidly convergent algorithm for the numerical approximation of the convolution integral with radially symmetric weakly singular kernels and compactly supported densities. To achieve the reduced…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
Moir\'e superlattices in stacked 2D crystals are powerful platforms for engineering correlated and topological quantum phases, with twisted graphene and transition metal dichalcogenides (TMDs) as prominent examples. Their angle-sensitive…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…