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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 …