相关论文: Numerical aspect of large-scale electronic state c…
Numerical simulations on non-woven-fibrous, porous structures were performed to determine material design space for energy storage device (battery and ultracapacitor) separators.
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
We use a numerical electromagnetic simulation software to investigate a filtering device consisting of a small dimensional microstrips embedded with a thin layer of ferromagnetic material and we compare our results to experimental results.…
A single-step high-order implicit time integration scheme with controllable numerical dissipation at high frequencies is presented for the transient analysis of structural dynamic problems. The amount of numerical dissipation is controlled…
Ultrafast x-ray scattering experiments are routinely analyzed in terms of the isotropic scattering component. Here we present an analytical method for calculating total isotropic scattering directly from ab initio two-electron densities of…
We develop an analytical method for the processing of electron spin resonance (ESR) spectra. The goal is to obtain the distributions of trapped carriers over both their degree of localization and their binding energy in semiconductor…
In this work, a higher-order irrotational strain gradient plasticity theory is studied in the small strain regime. A detailed numerical study is based on the problem of simple shear of a non-homogeneous block comprising an elastic-plastic…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
We develop a strain gradient plasticity formulation for composite materials with spatially varying volume fractions to characterize size effects in functionally graded materials (FGMs). The model is grounded on the mechanism-based strain…
The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its…
This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
The increasing demands of sustainable energy, electronics, and biomedical applications call for next-generation functional materials with unprecedented properties. Of particular interest are emerging materials that display exceptional…
A new dimensional scaling method for the calculation of excited states of multielectron atoms is introduced. By including the principle and orbital quantum numbers in the dimension parameter, we obtain an energy expression for excited…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
Combined frequency-resolved techniques are suitable to study electrochromic (EC) materials. We present an experimental setup for simultaneous electrochemical and color impedance studies of EC systems in transmission mode and estimate its…
The problem of of how many entangled or, respectively, separable states there are in the set of all quantum states is investigated. We study to what extent the choice of a measure in the space of density matrices describing N--dimensional…
We study the properties of excited states in one-dimensional many-body localized (MBL) systems using a matrix product state algorithm. First, the method is tested for a large disordered non-interacting system, where for comparison we…
We consider quantum interferences of ballistic electrons propagating inside fractal structures with nanometric size of their arms. We use a scaling argument to calculate the density of states of free electrons confined in a simple model…
Devices which exploit the quantum properties of materials are widespread, with quantum information processors and quantum sensors showing significant progress. Organic devices offer interesting opportunities for quantum technologies owing…