Related papers: An envelope function formalism for lattice-matched…
In this paper, we present a new immersed finite element scheme for solving elliptic interface problems on unfitted meshes by combining the skeletal finite element method (FEM) with the standard FEM. The skeletal FEM is used for the…
(Presented at conference on Fundamental Problems in Physics - UMBC - June 1994) It is shown that among the orthogonal sets of EPR (completely entangled) states there is a unique basis (up to equivalence) that is a also a perfectly resolved…
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice…
Given a harmonic measure of a hyperbolic lamination on a compact metric space, a positive harmonic function is defined on the universal cover of a typical leaves. We discuss some properties of this function. Especially if all the leaves are…
The hyperspherical harmonic basis is used to describe bound states in an $A$--body system. The approach presented here is based on the representation of the potential energy in terms of hyperspherical harmonic functions. Using this…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
This article surveys the procedures used for deriving detector transfer functions and normalizing probability densities for the statistical analysis technique known as the "matrix element method" in the context of high energy physics (HEP)…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
We apply a recently introduced hybridization-flow functional renormalization group scheme for Anderson-like impurity models as an impurity solver in a dynamical mean-field theory (DMFT) approach to lattice Hubbard models. We present how…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
This work proposes an alternative approach to the so-called lattice of embedded subsets, which is included in the product of the subset and partition lattices of a finite set, and whose elements are pairs consisting of a subset and a…
Flat bands form in a 3D Hopf-linked graphene crystal or a 3D carbon allotrope named Hopfene, which qualitatively differ from bands of only graphenes. This paper discusses carbon-hexagon deformation on the level shift of a flat band via…
In this paper, we present a new polygonal finite element method, called the Zipped Finite Element Method, for star-shaped polygons. The proposed approach constructs high-order shape functions as linear combinations of standard finite…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…