Related papers: An adaptive planewave method for electronic struct…
This paper is concerned with the design and analysis of a fully adaptive eigenvalue solver for linear symmetric operators. After transforming the original problem into an equivalent one formulated on $\ell_2$, the space of square summable…
The present paper introduces the analysis of the eigenvalue problem for the elasticity equations when the so called Navier-Lam\'e system is considered. Such a system introduces the displacement, rotation and pressure of some linear and…
In recent years, half precision floating-point arithmetic has gained wide support in hardware and software stack thanks to the advance of artificial intelligence and machine learning applications. Operating at half precision can…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
Semi-analytical methods for the modeling of guided waves in structures of constant cross-section lead to frequency-dependent polynomial eigenvalue problems for the wavenumbers and mode shapes. Solving these eigenvalue problems for a range…
In one of the most important methods in Density Functional Theory - the Full-Potential Linearized Augmented Plane Wave (FLAPW) method - dense generalized eigenproblems are organized in long sequences. Moreover each eigenproblem is strongly…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
We introduce a new $hp$-adaptive strategy for self-adjoint elliptic boundary value problems that does not rely on using classical a posteriori error estimators. Instead, our approach is based on a generally applicable prediction strategy…
We provide a priori error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizs\"{a}cker (TFW) model and for the spectral discretization of the Kohn-Sham model,…
The study of high-dimensional differential equations is challenging and difficult due to the analytical and computational intractability. Here, we improve the speed of waveform relaxation (WR), a method to simulate high-dimensional…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
In many contexts the modal properties of a structure change, either due to the impact of a changing environment, fatigue, or due to the presence of structural damage. For example during flight, an aircraft's modal properties are known to…
This paper presents a new approach for the computation of eigenvalues of the generalized spheroidal wave equations. The novelty of the present method is in the use of the analytical derivatives of the eigenvalues to minimize losses in…
Recently, the complexity behind manipulations of reflected fields by metasurfaces has been addressed showing that, even in the simplest scenarios, non-local response and excitation of auxiliary evanescent fields are required for perfect…
The proposed numerical method, "FLAME-slab," solves electromagnetic wave scattering problems for aperiodic slab structures by exploiting short-range regularities in these structures. The computational procedure involves special difference…
We make a gradient correction to a new local density approximation form of positron-electron correlation. Then the positron lifetimes and affinities are probed by using these two approximation forms based on three electronic-structure…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
A new iterative image reconstruction algorithm for electrical capacitance tomography (ECT) is proposed that is based on iterative soft thresholding of a total variation penalty and adaptive reweighted compressive sensing. This algorithm…