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Full-Text Articles in Physics
Effect Of Self-Interaction Correction On Molecular Polarizabilities And Core Ionization Energies, Sharmin Akter
Effect Of Self-Interaction Correction On Molecular Polarizabilities And Core Ionization Energies, Sharmin Akter
Open Access Theses & Dissertations
Density Functional Theory (DFT) is one of the most successful and popular computational Quantum Mechanical approaches to understanding materials. DFT allows the prediction of material properties from the electron density. Although in principle, density functional theory is exact, it, however, relies on approximate functional for exchange-correlation energy. Due to the approximate nature of the exchange-correlation functional, the self-Coulomb energy of the electrons is not exactly canceled out by the self-exchange, leading to the spurious self-interaction error (SIE). Due to this error, the potential shows incorrect behavior which leads to errors in calculated properties such as ionization energies, electron affinities, polarizabilities, …
Some Fermi-Lowdin Orbital Self-Interaction Correction Studies On Atomic Systems, Christopher Alexis Ibarra
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 …
Study Of D-Electron Systems With Fermi-Lowdin Orbital Self-Interaction Correction, Prakash Mishra
Study Of D-Electron Systems With Fermi-Lowdin Orbital Self-Interaction Correction, Prakash Mishra
Open Access Theses & Dissertations
Density Functional Theory (DFT) is one of the very popular and versatile methods for calculations to study electronic structure, and the accuracy of DFT depends on the approximation used in the exchange-correlation functional. One of the known problems with the approximation is that the widely used density functional approximations (DFA) suffer self-interaction errors. Systems with d-electrons such as transition metal oxides often show deviation of DFT predicted behavior from experimental result. SIE tends to unphysically lower the energies of fractionally occupied state which leads to deviation from piece-wise linear behavior of total energy between two integer occupations. This leads to …
Electron Binding Energy Of Polar Molecules Using Fermi Löwdin Orbital Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Electron Binding Energy Of Polar Molecules Using Fermi Löwdin Orbital Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Open Access Theses & Dissertations
Density functional theory (DFT) has become a standard method for electronic structure calculations in physics. The standard approximate density functional usually do not bind this class of anions, due to self-interaction error (SIE). We apply the recently developed Fermi Löwdin orbitals based self-interaction correction method (FLOSIC) with long-range diffuse Gaussian functions to study dipole bound anions and negatively charged water clusters. These calculations are carried out using Perdew-Wang (1992) local spin density PW91-LDA, Perdew-Burke-Ernzerhof PBE-GGA, and the recently developed Strongly Constrained and Appropriately Normed SCAN-meta-GGA functional which satisfies all the known constraints for exchange-correlation functional. Plot from FLOSIC density difference …