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Density functional theory

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Development And Assesment Of Local Scaled Self-Interaction Corrected Density Functional Method With Simple Scaling Factor, Selim Romero Jan 2020

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 ...


Scalability Improvements To Nrlmol For Dft Calculations Of Large Molecules, Carlos Manuel Diaz Jan 2016

Scalability Improvements To Nrlmol For Dft Calculations Of Large Molecules, Carlos Manuel Diaz

Open Access Theses & Dissertations

Advances in high performance computing (HPC) have provided a way to treat large, computationally demanding tasks using thousands of processors. With the development of more powerful HPC architectures, the need to create efficient and scalable code has grown more important. Electronic structure calculations are valuable in understanding experimental observations and are routinely used for new materials predictions. For the electronic structure calculations, the memory and computation time are proportional to the number of atoms. Memory requirements for these calculations scale as N2, where N is the number of atoms. While the recent advances in HPC offer platforms with large numbers ...


Electronic Structure And Charge Transfer Excited States Of Endohedral Fullerene Containing Electron Donor-Acceptor Complexes Utilized In Organic Photovoltaics, Fatemeh Amerikheirabadi Jan 2014

Electronic Structure And Charge Transfer Excited States Of Endohedral Fullerene Containing Electron Donor-Acceptor Complexes Utilized In Organic Photovoltaics, Fatemeh Amerikheirabadi

Open Access Theses & Dissertations

Organic Donor &ndash Acceptor complexes form the main component of the organic photovoltaic devices (OPVs). The open circuit voltage of OPVs is directly related to the charge transfer excited state energies of these complexes. Currently a large number of different molecular complexes are being tested for their efficiency in photovoltaic devices. In this work, density functional theory as implemented in the NRLMOL code is used to investigate the electronic structure and related properties of these donor &ndash acceptor complexes. The charge transfer excitation energies are calculated using the perturbative delta self &ndash consistent field method recently developed in our group ...


Organic Photovoltaics: A Charge Transfer Perspective In The Study Of Donor-Acceptor Systems, Marco Olguin Jan 2013

Organic Photovoltaics: A Charge Transfer Perspective In The Study Of Donor-Acceptor Systems, Marco Olguin

Open Access Theses & Dissertations

The present research involves the study of donor-acceptor (D/A) dyad complexes from a charge transfer energy perspective. The aim is to provide insight and predictive understanding into the charge transfer processes of the molecular-level components in donor-acceptor based organic solar cells using computational methods to describe photochemical processes at the quantum mechanical level within the Density Functional Theory (DFT) approximation. Predictive understanding is anchored in reproducing experimental results, wherein the present work a perturbative excited-state DFT method is described in detail and shown to give Charge Transfer (CT) energies in excellent agreement with benchmark experimental data. With an accurate ...