Solving dense Hermitian eigenproblems arranged in a sequence with direct solvers fails to
take advantage of those spectral properties that are pertinent to the entire sequence and not …

Multi-dimensional direct numerical simulation (DNS) of the Schrödinger equation is needed
for design and analysis of quantum nanostructures that offer numerous applications in …

Abstract In Density Functional Theory simulations based on the LAPW method, each self-
consistent field cycle comprises dozens of large dense generalized eigenproblems. In …

In many scientific and engineering applications, one has to solve not one but multiple
instances of the same problem. Often times, these problems are linked in a way that allows …

In many scientific applications, the solution of nonlinear differential equations are obtained
through the setup and solution of a number of successive eigenproblems. These …

As supercomputers become larger with powerful Graphics Processing Unit (GPU), traditional
direct eigensolvers struggle to keep up with the hardware evolution and scale efficiently due …

In this communication computational methods that facilitate finite element analysis of density
functional computations are developed. They are:(i) h–adaptive grid refinement techniques …

Density functional theory (DFT) is the most widely-used first-principles theory for analyzing,
describing and predicting the properties of solids based on the fundamental laws of …

Chebyshev filtered subspace iteration (CheFSI) is a popular and powerful solver for the
eigenvalue problems embedded in electronic structure calculations. Effective use of ChFSI …

In one of the most important methods in Density Functional Theory–the Full-Potential
Linearized Augmented Plane Wave (FLAPW) method–dense generalized eigenproblems …