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Quantum Chemistry Molecules for Innovations
The book deals with the topics that are fundamentally related to the theoretical foundations as well as innovative quantum chemistry applications in molecular research. It caters to advanced topics, such as numerical solution of ordinary differential equations with spectral methods, use of pseudopotentials in composite methods, and quantum chemical calculations for various chemical systems, including exploration of molecular mechanisms involved in DNA mutations, charge carrier mobility in organic electronics, and compounds of high energy density. This book is designed for researchers and students who seek the application of quantum chemistry to advanced topics in materials science, biochemistry, and molecular engineering.
Author(s): Tomofumi Tada
212 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
Quantum Chemistry Introductory Material
This introductory note provides a sound basis in quantum chemical theory. It is structured by a brief overview of basic concepts, followed by close scrutiny of the GAMESS computational chemistry package and its applications. The note provides a starting point for the theory behind calculations performed in quantum chemical chemistry; it can be suitable for those new to computational chemistry or for students looking to get a foot in the door as regards practical tools for molecular simulation.
Author(s): Mark S. Gordon
NA Pages