Related papers: An envelope function formalism for lattice-matched…

A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…

We present a general formalism for the analysis of mechanical lattices with microstructure using the concept of effective mass. We first revisit a classical case of microstructure being modeled by a spring-interconnected mass-in-mass cell.…

Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…

Meshless methods are often used in numerical simulations of systems of partial differential equations (PDEs), particularly those which involve complex geometries or free surfaces. Here we present a novel compact scheme based on the local…

We continue our study of the quantum optics of a single photon interacting with a system of two level atoms. In this work we investigate the case of a periodic arrangement of atoms. We provide a general structure theorem characterizing the…

Living soft tissues appear to promote the development and maintenance of a preferred mechanical state within a defined tolerance around a so-called set-point. This phenomenon is often referred to as mechanical homeostasis. In contradiction…

Precision tests of the Standard Model and searches for beyond the Standard Model physics often require nuclear structure input. There has been a tremendous progress in the development of nuclear ab initio techniques capable of providing…

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…

Complex band structure generalizes conventional band structure by also considering wavevectors with complex components. In this way, complex band structure describes both the bulk-propagating states from conventional band structure and the…

We consider a linearly elastic composite medium, which consists of a homogeneous matrix containing statistically inhomogeneous random set of heterogeneities and loaded by inhomogeneous remote loading. The new general integral equation is…

Orthonormal bases serve as a powerful mathematical tool in theoretical and experimental optics. However, producing arbitrary optical fields in real-world experiments is limited by the hardware, which in many cases involves a phase-only…

In this paper we develop a simple finite element method for simulation of embedded layers of high permeability in a matrix of lower permeability using a basic model of Darcy flow in embedded cracks. The cracks are allowed to cut through the…

In this paper the effective mass approximation and k.p multi-band models, describing quantum evolution of electrons in a crystal lattice, are discussed. Electrons are assumed to move in both a periodic potential and a macroscopic one. The…

The lower moments of the unpolarized and polarized deep-inelastic structure functions of the nucleon are calculated on the lattice. The calculation is done with Wilson fermions and for three values of the hopping parameter $\kappa$, so that…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…

We present a coupling of the Finite Element and the Boundary Element Method in an isogeometric framework to approximate either two-dimensional Laplace interface problems or boundary value problems consisting in two disjoint domains. We…

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…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…