Related papers: General Electronic Structure Calculation Method fo…
Twistronics is an emerging and captivating field in condensed matter physics and material science. However, accurately and efficiently calculating the electronic structures of twisted systems remains a significant challenge. To address…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its monolayers. As a remarkable feature, both the electronic flat bands and the corresponding…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
Twisted multilayer systems, encompassing materials like twisted bilayer graphene (TBG), twisted trilayer graphene, and twisted bilayer transition metal dichalcogenides, have garnered significant attention in condensed matter physics.…
The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
The electronic properties of two-dimensional materials and their heterostructures can be dramatically altered by varying the relative angle between the layers. This makes it theoretically possible to realize a new class of twistable…
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…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moir\'e pattern introduced by the relative twist between layers introduces…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
Computational studies of basic models of strongly-correlated electron systems can provide guidance in the search for new materials as well as insight into the physical mechanisms responsible for their properties. Here, we illustrate this by…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
The study of twisted two-dimensional (2D) materials, where twisting layers create moir\'e superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…
Efficient methods are proposed, for computing integrals appeaing in electronic structure calculations. The methods consist of two parts: the first part is to represent the integrals as contour integrals and the second one is to evaluate the…
A twisting system is one of the major tools to study graded algebras, however, it is often difficult to construct a (non-algebraic) twisting system if a graded algebra is given by generators and relations. In this paper, we show that a…