Related papers: First-principles calculation method and its applic…
This paper develops a new framework for designing and analyzing convergent finite difference methods for approximating both classical and viscosity solutions of second order fully nonlinear partial differential equations (PDEs) in 1-D. The…
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…
We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…
In this article, we develop a systematic approach of the invariant subspace method combined with variable transformation to find the generalized separable exact solutions of the nonlinear two-component system of time-fractional PDEs…
The locally modified finite element method, which is introduced in [Frei, Richter: SINUM 52(2014), p. 2315-2334], is a simple fitted finite element method that is able to resolve weak discontinuities in interface problems. The method is…
Electro-optic (EO) effects relate the change of optical constants by low-frequency electric fields. Thanks to the advent of Density Functional Perturbation Theory (DFPT), the EO properties of bulk three-dimensional (3D) materials can now be…
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Fusion research on magnetic confinement is confronted with a severe problem concerning the electron densities ne to be used in fusion devices. Indeed, high densities are mandatory for obtaining large efficiencies, whereas it is empirically…
Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…
This article deals with the mathematical derivation and the validation over benchmark examples of a numerical method for the solution of a finite-strain holonomic (rate-independent) Cosserat plasticity problem for materials, possibly with…
We present a comprehensive study for common second order PDE's in two dimensional disk-like systems and show how their solution can be approximated by finding the Green function of an effective one dimensional system. After elaborating on…
Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of…
We describe discretisations of the shallow water equations on the sphere using the framework of finite element exterior calculus, which are extensions of the mimetic finite difference framework presented in Ringler, Thuburn, Klemp, and…
Unlike conventional two-dimensional (2D) semiconductor superlattices, moir\'{e} patterns in 2D materials are flexible and their electronic, magnetic, optical, and mechanical properties depend on their topography. Within a…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…