Physical Sciences and Mathematics Commons^™

Towards The Scalability And Hybrid Parallelization Of A Spatially Variant Lattice Algorithm, Henry Roger Moncada Lopez

Open Access Theses & Dissertations

The purpose of this research is to design a faster implementation of the spatially variant algorithm that improves its performance when it is running on a parallel computer system.

The spatially variant algorithm is used to synthesize a spatially variant lattice for a periodic electromagnetic structure. The algorithm has the ability to spatially vary the unit cell orientation and exploit its directional dependencies. The algorithm produces a lattice that is smooth, continuous and free of defects. The lattice spacing remains strikingly uniform when the unit cell orientation, lattice spacing, fill fraction and more are spatially varied. This is important for …

Sparse Matrix Diagonalization In The Nrlmol Electronic Structure Code, Md Mahmudulla Hassan

Open Access Theses & Dissertations

Density functional theory (DFT) based simulations are playing a major role in quantum mechanical studies of materials ranging from molecules, nanoparticles to the biological systems as they offer insights that are not directly accessible from experiments and also due to their ability to make sufficiently accurate predictions. The DFT implementation in the NRLMOL electronic structure code employs Gaussian basis sets to express the Kohn-Sham orbitals. A major computationally demanding task in the electronic structure calculations is solution of the generalized eigenvalue problem, that is the determination of nontrivial solutions (λ, c) of Hc = λOc where H and O are …