Related papers: An adaptive planewave method for electronic struct…
In this paper, we study an adaptive finite element method for a class of a nonlinear eigenvalue problems that may be of nonconvex energy functional and consider its applications to quantum chemistry. We prove the convergence of adaptive…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…
A new method of solution to the local spin density approximation to the electronic Schr\"{o}dinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue solver. It is shown that adaptivity is…
We consider computing the $k$-th eigenvalue and its corresponding eigenvector of a generalized Hermitian eigenvalue problem of $n\times n$ large sparse matrices. In electronic structure calculations, several properties of materials, such as…
Nonlinear eigenvalue problems with eigenvector nonlinearities (NEPv) are algebraic eigenvalue problems whose matrix depends on the eigenvector. Applications range from computational quantum mechanics to machine learning. Due to its…
In (relativistic) electronic structure methods, the quaternion matrix eigenvalue problem and the linear response (Bethe-Salpeter) eigenvalue problem for excitation energies are two frequently encountered structured eigenvalue problems.…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…
We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations with those of the projector augmented…
Beamforming in plane-wave imaging (PWI) is an essential step in creating images with optimal quality. Adaptive methods estimate the apodization weights from echo traces acquired by several transducer elements. Herein, we formulate…
We present a semi-analytical approach to compute quasi-guided elastic wave modes in horizontally layered structures radiating into unbounded fluid or solid media. This problem is of relevance, e.g., for the simulation of guided ultrasound…
We investigate the scattering of scalar plane waves in two dimensions by a heterogeneous layer that is periodic in the direction parallel to its boundary. On describing the layer as a union of periodic laminae, we develop a solution of the…
We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
For large-scale eigenvalue problems requiring many mutually orthogonal eigenvectors, traditional numerical methods suffer substantial computational and communication costs with limited parallel scalability, primarily due to explicit…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…