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Introduction to Quantum Mechanics with Applications to Chemistry

Linus Carl Pauling

Jan 1, 1935247 citations

Introduction to the application of quantum computing in quantum chemistry

Dibyajyoti Chakravarti, Leonardo Guidoni

Elsevier eBooksJan 1, 20260 citations

Special issue: Proceedings of the 2003 Fock School on: Quantum and Computational Chemistry - Introduction

Andrei L. Tchougréeff

International Journal of Quantum ChemistryJan 1, 20040 citations

Introduction to quantum mechanics, with applications to chemistry. By L. Pauling, Ph.D., Sc.D. and E. B. Wilson, Jr., Ph.D. 1st ed. Pp. xiii+468. London: McGraw‐Hill publishing Co., Ltd., 1935. 30s

Journal of the Society of Chemical IndustryOct 30, 19360 citations

Chapter 1. Computational Quantum Chemistry

RSC theoretical and computational chemistry seriesJun 18, 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 Mechanics in Computational Chemistry

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Introduction to Quantum Mechanics in Computational Chemistry

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