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Quantum Chemical Methods and Algorithms for Ground and Excited Electronic States

Title: Quantum Chemical Methods and Algorithms for Ground and Excited Electronic States.
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Name(s): Nascimento, Daniel R. (Daniel Ricardo), author
DePrince, A. Eugene (Albert Eugene), III, professor directing dissertation
Shanbhag, Sachin, university representative
Dalal, Naresh S., committee member
Steinbock, Oliver, committee member
Florida State University, degree granting institution
College of Arts and Sciences, degree granting college
Department of Chemistry and Biochemistry, degree granting department
Type of Resource: text
Genre: Text
Doctoral Thesis
Issuance: monographic
Date Issued: 2017
Publisher: Florida State University
Place of Publication: Tallahassee, Florida
Physical Form: computer
online resource
Extent: 1 online resource (168 pages)
Language(s): English
Abstract/Description: In this dissertation, we address some of the needs faced in the development of modern ab initio quantum chemical methods to compute high-accuracy ground and excited electronic states. Chapters 1 and 2 should be seen as introductory Chapters, where the mathematical foundations of modern electronic structure theory necessary to understand this work are laid down. Chapters 3 and 4 covers the development of methods and algorithms relevant to ground state computations. We propose a semi-definite-based algorithm to compute ground-state Hartree-Fock energies and wave functions, that can be easily extended to Kohn-Sham density functional theory. We also propose a parametrized coupled-pair functional to compute accurate non-covalent molecular interaction energies. Chapters 3 through 7 cover methods relevant to excited state computations. We propose an explicitly time-dependent coupled-cluster framework rooted on the equation-of-motion formalism to compute linear absorption spectra of molecular systems. The method is further expanded by recasting a linear absorption line shape function in terms of Pad ́e approximants. The expanded method is shown to be an efficient tool for the simulation of near-edge X-ray absorption fine structure. Finally, we propose a time-dependent Hartree-Fock method within the framework of cavity quantum-electrodynamics that allows us to simulate the interaction of molecular systems with quantized radiation fields, such as those found on plasmonic nanoparticles and nano cavities.
Identifier: FSU_FALL2017_Nascimento_fsu_0071E_14251 (IID)
Submitted Note: A Dissertation submitted to the Department of Chemistry and Biochemistry in partial fulfillment of the requirements for the degree of Doctor of Philosophy.
Degree Awarded: Fall Semester 2017.
Date of Defense: November 15, 2017.
Bibliography Note: Includes bibliographical references.
Advisory Committee: Albert Eugene DePrince, III, Professor Directing Dissertation; Sachin Shanbhag, University Representative; Naresh Dalal, Committee Member; Oliver Steinbock, Committee Member.
Subject(s): Chemistry
Chemistry, Physical and theoretical
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_FALL2017_Nascimento_fsu_0071E_14251
Host Institution: FSU

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Nascimento, D. R. (D. R. ). (2017). Quantum Chemical Methods and Algorithms for Ground and Excited Electronic States. Retrieved from http://purl.flvc.org/fsu/fd/FSU_FALL2017_Nascimento_fsu_0071E_14251