In the first chapter of this thesis, a background of fundamental quantum chemistry concepts is provided. Chapter two contains an analysis of the performance and energy efficiency of various modern computer processor architectures while performing computational chemistry\ncalculations. In chapter three, the processor architectural study is expanded to include parallel computational chemistry algorithms executed across multiple-node computer clusters. Chapter four describes a novel computational implementation of the fundamental Hartree-Fock method which significantly reduces computer memory requirements. In chapter five, a case study of quantum chemistry two-electron integral code interoperability is described. The final chapters of this work discuss applications of quantum chemistry. In chapter six, an investigation of the esterification of acetic acid on acid-functionalized silica is presented. In chapter seven, the application of ab initio molecular dynamics to study the photoisomerization and photocyclization of stilbene is discussed. Final concluding remarks are noted in chapter eight.In the first chapter of this thesis, a background of fundamental quantum chemistry concepts is provided. Chapter two contains an analysis of the performance and energy efficiency of various modern computer processor architectures while performing computational chemistry\ncalculations. In chapter three, the processor architectural study is expanded to include parallel computational chemistry algorithms executed across multiple-node computer clusters. Chapter four describes a novel computational implementation of the fundamental Hartree-Fock method which significantly reduces computer memory requirements. In chapter five, a case study of quantum chemistry two-electron integral code interoperability is described. The final chapters of this work discuss applications of quantum chemistry. In chapter six, an investigation of the esterification of acetic acid on acid-functionalized silica is presented. In chapter seven, the application of ab initio molecular dynamics to study the photoisomerization and photocyclization of stilbene is discussed. Final concluding remarks are noted in chapter eight.

Jan 1, 20170 citations

An Introduction to Quantum Chemistry

Nikita Choudhary

Jun 30, 20130 citations

Introduction to Computational Quantum Chemistry for Computer Scientists

Yasuaki Ito, Satoki Tsuji, Haruto Fujii +4 more

Computational quantum chemistry is a theoretical approach that utilizes the principles of quantum mechanics to perform computations on the electronic structure of molecules and atoms. This method enables the prediction of properties such as molecular structure, energy, electron orbitals, and electron density. In the field of the first principles, or ab initio, which relies solely on computation and not on experimental data, mathematical understanding allows even those without a background in chemistry to perform molecular orbital computations. The computation of quantum chemistry is computationally intensive, making them highly applicable in the field of high-performance computing. However, initiating quantum chemistry can be challenging for newcomers due to the numerous specialized terms and complex equations from quantum mechanics and chemistry. Therefore, this paper aims to provide a clear and accessible compilation of the fundamental and essential algorithm of the Hartree- Fock method, from theory to implementation. The goal is to offer the minimum required knowledge, in an approachable manner, serving as a starting point for those interested in computational quantum chemistry.Computational quantum chemistry is a theoretical approach that utilizes the principles of quantum mechanics to perform computations on the electronic structure of molecules and atoms. This method enables the prediction of properties such as molecular structure, energy, electron orbitals, and electron density. In the field of the first principles, or ab initio, which relies solely on computation and not on experimental data, mathematical understanding allows even those without a background in chemistry to perform molecular orbital computations. The computation of quantum chemistry is computationally intensive, making them highly applicable in the field of high-performance computing. However, initiating quantum chemistry can be challenging for newcomers due to the numerous specialized terms and complex equations from quantum mechanics and chemistry. Therefore, this paper aims to provide a clear and accessible compilation of the fundamental and essential algorithm of the Hartree- Fock method, from theory to implementation. The goal is to offer the minimum required knowledge, in an approachable manner, serving as a starting point for those interested in computational quantum chemistry.

IEEE International Symposium on Parallel & Distributed Processing, Workshops and Phd ForumMay 27, 20249 citations

Introduction to quantum chemistry

Jay Martin Anderson

W.A. Benjamin eBooksJan 1, 196940 citations

Interacting topological quantum chemistry of Mott atomic limits

Martina O. Soldini, Nikita Astrakhantsev, Mikel Iraola +6 more

Topological quantum chemistry (TQC) is a successful framework for identifying noninteracting topological materials, based on the symmetry analysis of the Bloch Hamiltonian and on reference states known as atomic limits. However, TQC grinds to a halt once interactions are included. Here, the authors put forward a framework analogous to TQC, but employing $n$ -particle Green's function techniques to indicate topology in interacting systems. Fundamentally, they define a class of interacting reference states that generalize the notion of atomic limits, which they call Mott atomic limits. The reference states are symmetry protected topological states.Topological quantum chemistry (TQC) is a successful framework for identifying noninteracting topological materials, based on the symmetry analysis of the Bloch Hamiltonian and on reference states known as atomic limits. However, TQC grinds to a halt once interactions are included. Here, the authors put forward a framework analogous to TQC, but employing $n$-particle Green's function techniques to indicate topology in interacting systems. Fundamentally, they define a class of interacting reference states that generalize the notion of atomic limits, which they call Mott atomic limits. The reference states are symmetry protected topological states.

arXiv:2209.10556Physical review. B./Physical review. BJun 29, 202325 citations

Principles of Quantum Chemistry

Elsevier eBooksJan 1, 197225 citations

n

-particle Green's function techniques to indicate topology in interacting systems. Fundamentally, they define a class of interacting reference states that generalize the notion of atomic limits, which they call Mott atomic limits. The reference states are symmetry protected topological states.