Related papers: Ab initio Low-Dimensional Physics Opened Up by Dim…
Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…
Physically based rendering of complex scenes can be prohibitively costly with a potentially unbounded and uneven distribution of complexity across the rendered image. The goal of an ideal level of detail (LoD) method is to make rendering…
One-dimensional systems of interacting atoms are an ideal laboratory to study the Kosterlitz-Thouless phase transition. In the renormalization group picture there is essentially a two-parameter phase diagram to explore. We first present how…
In the construction of reduced-order models for dynamical systems, linear projection methods, such as proper orthogonal decompositions, are commonly employed. However, for many dynamical systems, the lower dimensional representation of the…
It has long been argued that the minimal model to describe the low-energy physics of the high-Tc superconducting cuprates must include copper states of other symmetries besides the canonical x2-y2 one, in particular the z2 orbital.…
Four-dimensional scanning transmission electron microscopy (4D-STEM) of local atomic diffraction patterns is emerging as a powerful technique for probing intricate details of atomic structure and atomic electric fields. However, efficient…
Scientists and engineers rely on accurate mathematical models to quantify the objects of their studies, which are often high-dimensional. Unfortunately, high-dimensional models are inherently difficult, i.e. when observations are sparse or…
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…
In many experimental contexts, it is necessary to statistically remove the impact of instrumental effects in order to physically interpret measurements. This task has been extensively studied in particle physics, where the deconvolution…
This paper presents a strategy for optimal manoeuvre design of multi-satellite formation flying in low Earth orbit environment, with the aim of providing a tool for mission operation design. The proposed methodology for formation flying…
For a newly discovered iron-based high $T_c$ superconductor LaFeAsO$_{1-x}$F$_x$, we have constructed a minimal model, where inclusion of all the five Fe $d$ bands is found to be necessary. Random-phase approximation is applied to the model…
In this contribution we investigate in mathematical modeling and efficient simulation of biological cells with a particular emphasis on effective modeling of structural properties that originate from active forces generated from…
We study low-dimensional quantum systems with analytical and computational methods. Firstly, the one-dimensional extended $t$-$V$ model of fermions with interactions of a finite range is investigated. The model exhibits a phase transition…
Modern soil mapping is characterised by the need to interpolate samples of geostatistical response observations and the availability of relatively large numbers of environmental characteristics for consideration as covariates to aid this…
In many areas of engineering, nonlinear numerical analysis is playing an increasingly important role in supporting the design and monitoring of structures. Whilst increasing computer resources have made such formerly prohibitive analyses…
Depositing disordered Al on top of SrTiO$_3$ is a cheap and easy way to create a two-dimensional electron system in the SrTiO$_3$ surface layers. To facilitate future device applications we passivate the heterostructure by a disordered…