Related papers: Real-space electronic-structure calculations with …
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground…
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
The finite difference time domain method is one of the simplest and most popular methods in computational electromagnetics. This work considers two possible ways of generalising it to a meshless setting by employing local radial basis…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We consider the numerical computation of resonances for metallic grating structures with dispersive media and small slit holes. The underlying eigenvalue problem is nonlinear and the mathematical model is multiscale due to the existence of…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
There are many numerical methods for solving partial different equations (PDEs) on manifolds such as classical implicit, finite difference, finite element, and isogeometric analysis methods which aim at improving the interoperability…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
We present a framework for constructing real-time digital twins based on structure-preserving reduced finite element models conditioned on a latent variable Z. The approach uses conditional attention mechanisms to learn both a reduced…
This paper discusses the practical development of space-time boundary element methods for the wave equation in three spatial dimensions. The employed trial spaces stem from simplex meshes of the lateral boundary of the space-time cylinder.…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
We introduce a generalized finite difference method for solving a large range of fully nonlinear elliptic partial differential equations in three dimensions. Methods are based on Cartesian grids, augmented by additional points carefully…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
The paper describes an explicit multi-dimensional numerical scheme for Special Relativistic Two-Fluid Magnetohydrodynamics of electron-positron plasma and a suit of test problems. The scheme utilizes Cartesian grid and the third order WENO…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
We demonstrate that the finite difference grid method (FDM) can be simply modified to satisfy the variational principle and enable calculations of both real and complex poles of the scattering matrix. These complex poles are known as…