Related papers: An envelope function formalism for lattice-matched…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
The k.p method is a semi-empirical approach which allows to extrapolate the band structure of materials from the knowledge of a restricted set of parameters evaluated in correspondence of a single point of the reciprocal space. In the first…
A coarse-grained computational procedure based on the Finite Element Method is proposed to calculate the normal modes and mechanical response of proteins and their supramolecular assemblies. Motivated by the elastic network model, proteins…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
We investigate the two-dimensional elastostatic inclusion problem in an unbounded medium. Building on the recent developments for rigid inclusions \cite{Mattei:2021:EAS} and conductivity inclusions \cite{Jung:2021:SEL}, we extend these…
We measure pressure and entropy of ultracold fermionic atoms in an optical lattice for a range of interaction strengths, temperatures and fillings. Our measurements demonstrate that, for low enough temperatures, entropy-rich regions form…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
The use of a reference element on which a finite element basis is constructed once and mapped to each cell in a mesh greatly expedites the structure and efficiency of finite element codes. However, many famous finite elements such as…
We devise experimental schemes able to mimic uniform and staggered magnetic fluxes acting on ultracold two-electron atoms, such as ytterbium atoms, propagating in a honeycomb lattice. The atoms are first trapped into two independent…
In this note we extend the Differential Transfer Matrix Method (DTMM) for a second-order linear ordinary differential equation to the complex plane. This is achieved by separation of real and imaginary parts, and then forming a system of…
Intense light-matter interactions have revolutionized our ability to probe and manipulate quantum systems at sub-femtosecond time scales, opening routes to all-optical control of electronic currents in solids at petahertz rates. Such…
Atomically thin metallenes have emerged as a new member of the two-dimensional (2D) materials family. Recent experimental realization of metallenes in the {\AA}ngstr\"om limit has further intensified interest in this class of 2D materials.…
The Hubbard model arises naturally when electron-electron interactions are added to the tight-binding descriptions of many condensed matter systems. For instance, the two-dimensional Hubbard model on the honeycomb lattice is central to the…
We define a generalized finite element method for the discretization of elliptic partial differential equations in heterogeneous media. An adaptive local finite element basis (AL basis) on a coarse mesh which does not resolve the matrix of…
A general homogenization procedure for periodic electromagnetic structures, when applied to layered media with asymmetric lattice cells, yields an effective tensor with magnetoelectric coupling. Accurate results for transmission and…
We present the mathematical and numerical theory for evanescent waves in subwavelength band gap materials. We begin in the one-dimensional case, whereby fully explicit formulas for the complex band structure, in terms of the capacitance…
The problem of having to reconstruct the decay rates and corresponding amplitudes of the single-exponential components of a noisy multi-exponential signal is common in many other areas of physics and engineering besides lattice field…
The lattice Boltzmann method has become a standard technique for simulating a wide range of fluid flows. However, the intrinsic coupling of momentum and space discretization restricts the traditional lattice Boltzmann method to regular…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…