Related papers: An envelope function formalism for lattice-matched…
The superconducting metal-organic framework Cu-BHT forms a kagome lattice with metals at the vertices and ligands along the bonds. This bipartite motif is common in reticular materials. We show that a tight-binding model on this lattice…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…
The paper extends and enhances in several ways the recently proposed homogenization theory of metamaterials [J. Opt. Soc. Am. B 28, 577 (2011)]. The theory is based on a direct analysis of fields in the lattice cells rather than on an…
We introduce a new paradigm for immersed finite element and isogeometric methods based on interpolating function spaces from an unfitted background mesh into Lagrange finite element spaces defined on a foreground mesh that captures the…
E-values offer a powerful framework for aggregating evidence across different (possibly dependent) statistical experiments. A fundamental question is to identify e-merging functions, namely mappings that merge several e-values into a single…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
A surface integral representation of Maxwell's equations allows the efficient electromagnetic (EM) modeling of three-dimensional structures with a two-dimensional discretization, via the boundary element method (BEM). However, existing BEM…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
An important requirement in the standard finite element method (FEM) is that all elements in the underlying mesh must be tangle-free i.e., the Jacobian must be positive throughout each element. To relax this requirement, an isoparametric…
We give a general method that may be effectively applied to the question of whether two components of a function space have the same homotopy type. We describe certain group-like actions on function spaces. Our basic results assert that if…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
We solve a functional equation connected to the algebraic characterization of generalized information functions. To prove the symmetry of the solution, we study a related system of functional equations, which involves two homographies.…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
The process of protein synthesis in biological systems resembles a one dimensional driven lattice gas in which the particles have spatial extent, covering more than one lattice site. We expand the well studied Totally Asymmetric Exclusion…
Acoustic wave propagation through a homogeneous material embedded in an unbounded medium can be formulated as a boundary integral equation and accurately solved with the boundary element method. The computational efficiency deteriorates at…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Numerically predicting the performance of heterogenous structures without scale separation represents a significant challenge to meet the critical requirements on computational scalability and efficiency -- adopting a mesh fine enough to…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…