Related papers: General Electronic Structure Calculation Method fo…
Twisting is a novel technique for creating strongly correlated effects in two-dimensional bilayered materials, and can tunably generate nontrivial topological properties, magnetism, and superconductivity. Magnetism is particularly…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
Research into electronic nanomaterials has recently seen a growing focus into the synthesis of structures with unconventional curved geometries including bent wires in planar systems and three-dimensional architectures obtained by rolling…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
The moir\'e superlattice system provides an excellent platform for exploring various novel quantum phenomena. To theoretically tackle the diverse correlated and topological states emerging from moir\'e superlattices, one usually adopts an…
Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
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…