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Full-Text Articles in Physics

Some Fermi-Lowdin Orbital Self-Interaction Correction Studies On Atomic Systems, Christopher Alexis Ibarra Jan 2020

Some Fermi-Lowdin Orbital Self-Interaction Correction Studies On Atomic Systems, Christopher Alexis Ibarra

Open Access Theses & Dissertations

Density Function Theory (DFT) is a popular quantum chemistry calculation method with many appeals but also deficiencies. Many modification and additions to the method have been made over the years, such as self-interaction corrections and new density functional approximations. We review here the theoretical background needed for a basic understanding of quantum chemistry calculations. In addition, we present the quantum chemistry calculation method used in this paper called Fermi-Lowdin Self-Interaction Correction (FLOSIC), including the base code it was implemented on, the Naval Research Laboratory Molecular Orbital Library (NRLMOL) Code, and the resulting modified code simply called FLOSIC. Furthermore, we explore ...


Dft Study Of Adsorption Of Trimetallic Endohedral Fullerenes On Graphene, Nakul Nitin Karle Jan 2017

Dft Study Of Adsorption Of Trimetallic Endohedral Fullerenes On Graphene, Nakul Nitin Karle

Open Access Theses & Dissertations

A density functional theory (DFT) study on the geometric and electronic structure of C60 and Sc3N@C80 along with their adsorption on pristine single layer graphene (SLG) is presented. C60 is found to adsorb in two nearly degenerate configurations: (i) with a pentagon facing the SLG, which is the most stable one, and (ii) with a hexagon facing the SLG in a face-to-face perfect alignment, rarely common in Ï?â??Ï? interactions, 0.06 eV higher in energy. The calculated binding energy of 0.76 eV, which includes dispersion effects, is in good agreement with previous theoretical and experimental reports ...


Sparse Matrix Diagonalization In The Nrlmol Electronic Structure Code, Md Mahmudulla Hassan Jan 2016

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 the ...