Related papers: Tight-Binding Models for Lone Pair, Heteroanionic …
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
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…
The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field method, coupled cluster theory, and density functional theory.…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
The accurate and efficient computation of the electromagnetic response of objects made from artificial materials is crucial for designing photonic functionalities and interpreting experiments. Advanced fabrication techniques can nowadays…
Flat-band models have been of particular interest from both fundamental aspects and realization in materials. Beyond the canonical examples such as Lieb lattices and line graphs, a variety of tight-binding models are found to possess flat…
We determine the effective behavior of a class of composites in finite-strain crystal plasticity, based on a variational model for materials made of fine parallel layers of two types. While one component is completely rigid in the sense…
Using self-assembly techniques, x-ray reflectivity measurements, and computer simulations, we study the effective interaction between charged polymer rods and surfaces. Long-time Brownian dynamics simulations are used to measure the…
Cooper's original one pair problem in continuum is revisited here corresponding to a lattice of tight binding nature, with an aim to investigate superconductivity in low dimensional systems. An electronic type of boson mediated attraction…
Using a pi-orbital tight-binding model, we study the elastic and photoassisted transport properties of metal-molecule-metal junctions based on oligophenylenes of varying lengths. The effect of monochromatic light is modeled with an ac…
We study theoretically ultracold collisions in quasi one-dimensional optical traps for bosonic and fermionic reactive molecules in the presence of a periodic potential along the trap axis. Elastic, reactive, and umklapp processes due to…
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent…
We present a model of the electronic properties of monolayer transition-metal dichalcogenides based on a tight binding approach which includes the effects of strain and curvature of the crystal lattice. Mechanical deformations of the…
Square-octagon lattice underlies the description of a family of two-dimensional materials such as tetragraphene. In the present paper we show that the tight-binding model of square-octagon lattice contains both conventional and high-order…
In this study, we establish a basis for selecting similarity measures when applying machine learning techniques to solve materials science problems. This selection is considered with an emphasis on the distinctiveness between materials that…
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…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
We study thermal equilibrium of classical pointlike counterions confined between symmetrically charged walls at distance $d$. At very large couplings when the counterion system is in its crystal phase, a harmonic expansion of particle…
The density profiles and corresponding order parameters of the hard ellipsoids confined between two hard walls and also in contact with a single hard wall are studied using the density functional theory. The Hyper-Netted Chain (HNC)…
Two-dimensional materials provide a rich platform to explore phenomena such as emerging electronic and excitonic states, strong light-matter coupling and new optoelectronic device concepts. The optical response of monolayers is entangled…