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Density Functional Calculations On Single Molecular (1d) And Van Der Waals Bi -Layered (2d) Magnets., Md Shamsul Alam
Density Functional Calculations On Single Molecular (1d) And Van Der Waals Bi -Layered (2d) Magnets., Md Shamsul Alam
Open Access Theses & Dissertations
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak interactions such as spin-orbit interactions, electron correlation, van der Waals interaction in case magnetic bi-layers, play an important role in determining the properties of the system. Using density functional theory, we computationally investigated two categories of magnetic material- 1: Single Molecular Magnets (SMM) 2: Van der Waals layered Cr-Halide magnets. We used different classes of density functionals to examine the spin ordering and magnetic anisotropy barriers in several single molecule magnets - Mn12, Co4, Ni4, V15. We find that the magnetic anisotropy barrier significantly depends …
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 …
Development And Assesment Of Local Scaled Self-Interaction Corrected Density Functional Method With Simple Scaling Factor, Selim Romero
Development And Assesment Of Local Scaled Self-Interaction Corrected Density Functional Method With Simple Scaling Factor, Selim Romero
Open Access Theses & Dissertations
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic structures of atoms, molecules, and solids. It is an exact theory in which ground state electron density plays the role of basic variable, same as the wavefunction does in quantum mechanics. The total ground state energy is a functional of electron density. The practical application of HKS DFT require approximation to the exchange-correlation energy functional. Many density functional approximations (DFAs) with various degree of sophistication and complexities have been developed. Depending on the complexity, these functionals include electron density, density gradients, density Laplacian, kinetic energy densities, Hartree-Fock …