Related papers: Efficient O(N^1.5) Electronic Structure Computatio…
The experimental control over the twist angle in twisted bilayer graphene has not been reported and its realistic structure is most likely incommensurate. In this paper, we develop a tight-binding virtual crystal approximation theory to…
Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO) basis sets poses a fundamental challenge. The…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
Experimental advances in the fabrication and characterization of few-layer materials stacked at a relative twist of small angle have recently shown the emergence of flat energy bands. As a consequence electron interactions become relevant,…
Two-dimensional multi-layer materials with an induced moir\'e pattern, either due to strain or relative twist between layers, provide a versatile platform for exploring strongly correlated and topological electronic phenomena. While these…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
Moir\'e superlattices in graphene supported on various substrates have opened a new avenue to engineer graphene's electronic properties. Yet, the exact crystallographic structure on which their band structure depends remains highly debated.…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
We decompose the superfluid weight D_s of magic-angle twisted bilayer graphene (MATBG) into conventional (band-velocity) and geometric (interband-coherence) contributions using a band-basis current operator splitting applied to the…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
We study the effect of atomic relaxation on the structure of moir\'e patterns in twisted graphene on graphite and double layer graphene by large scale atomistic simulations. The reconstructed structure can be described as a superlattice of…
We provide a method for the generation of effective continuum Hamiltonians that goes beyond the well known k.p method in being equally effective in both high, and low (or no) symmetry situations. Our approach is based on a surprising exact…
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted…
Nanofabrication research pursues the miniaturization of patterned feature size. In the current state of the art, micron scale areas can be patterned with features down to ~ 30 nm pitch using electron beam lithography. Our work demonstrates…
Using the method developed in the companion paper, we construct the effective continuum theories for two different microscopic tight binding models of the twisted bilayer graphene at the twist angle of $1.05^\circ$, one Slater-Koster based…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
Superlattice engineering in van der Waals heterostructures (e.\,g.\ by moir\'e engineering) provides a powerful platform for designing electronic bands and realising correlated and topological quantum phenomena. Here, we pioneer a scheme to…