Related papers: Long-Range Machine Learning of Electron Density fo…
Moir\'e superlattice created by twist stacking has multiple physical properties. These physical properties depend on the twist angle, hence investigation of the twist angle dependency is important for the deep understanding of physical…
The emerging field of twistronics, which harnesses the twist angle between two-dimensional materials, represents a promising route for the design of quantum materials, as the twist-angle-induced superlattices offer means to control topology…
We present a comprehensive first-principles study of twisted bilayer graphene (tBLG) for a wide range of twist angles, with a focus on structural and electronic properties. By employing density functional theory (DFT) with an optimized…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
The large surface-to-volume ratio in atomically thin 2D materials allows to efficiently tune their properties through modifications of their environment. Artificial stacking of two monolayers into a bilayer leads to an overlap of…
Large scale two-dimensional (2D) moir\'e superlattices are driving a revolution in designer quantum materials. The electronic interactions in these superlattices, strongly dependent on the periodicity and symmetry of the moir\'e pattern,…
We explore the band structure and ballistic electron transport in twisted bilayer $\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
Twisted 2D materials form complex moir\'e structures that spontaneously reduce symmetry through picoscale deformation within a mesoscale lattice. We show twisted 2D materials contain a torsional displacement field comprised of three…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…
Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
The electronic bands of twisted bilayer graphene (TBLG) with a large-period moir\'e superlattice fracture to form narrow Bloch minibands that are spectrally isolated by forbidden energy gaps from remote dispersive bands. When these gaps are…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Moir\'e materials with flat electronic bands provide a highly controllable quantum system for studies of strong-correlation physics and topology. In particular, angle-aligned heterobilayers of semiconducting transition metal dichalcogenides…
Twisted bilayer graphene (tBLG) forms a quasicrystal whose structural and electronic properties depend on the angle of rotation between its layers. Here we present a scanning tunneling microscopy study of gate-tunable tBLG devices supported…