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Quantum Chemistry for Large Systems by Elias Rudberg
This note presents advanced methods in quantum chemistry. Large systems are of particular interest and serve to focus on Hartree-Fock theory and Density Functional Theory with a notable selection of practical techniques for integral evaluation and matrix construction. The Coulomb and exchange matrices are constructed, density matrices purify, and large data sets necessary for quantum chemistry calculations are stored and manipulated. The book gives insight into the problems of large quantum chemistry calculations and presents the computational techniques developed to overcome these problems, making it a most valuable aid to researchers concerned with large molecular systems or with computational chemistry.
Author(s): Elias Rudberg
68 Pages 
Introduction to quantum chemistry by Julien Toulouse
This note gives a detailed exposition to quantum chemistry, starting with the quantum mechanics of one electron and extending to systems with two or more electrons. It explains in detail how the principles of quantum mechanics are applied to the description of atoms and molecules, including detailed discussions of the Schrodinger equation and how it can be applied in simple systems. Material offers insight into how quantum chemistry methods evolve when applied to multi-electron systems, and thus is a good springboard for more advanced topics, including molecular orbital theory and electronic structure methods. The note would be especially suitable for those who have started taking quantum chemistry and wish to become familiarized with the foundation of quantum mechanical descriptions of matter.
Author(s): Julien Toulouse
46 Pages
Quantum Chemistry for Large Systems by Elias Rudberg
This note presents advanced methods in quantum chemistry. Large systems are of particular interest and serve to focus on Hartree-Fock theory and Density Functional Theory with a notable selection of practical techniques for integral evaluation and matrix construction. The Coulomb and exchange matrices are constructed, density matrices purify, and large data sets necessary for quantum chemistry calculations are stored and manipulated. The book gives insight into the problems of large quantum chemistry calculations and presents the computational techniques developed to overcome these problems, making it a most valuable aid to researchers concerned with large molecular systems or with computational chemistry.
Author(s): Elias Rudberg
68 Pages