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Quantum Chemistry by Mark S. Gordon
This note deals with the basics of quantum chemistry, beginning with introductory theory and methods. It covers the Schrödinger equation, the Hartree-Fock approach, the use of basis sets and pseudopotentials. This, along with more advanced topics such as Density Functional Theory (DFT), multiconfigurational self-consistent field (MCSCF) methods, as well as techniques for performing calculations for excited states, introduces solvation models, and global optimization methods, among other things, and discusses in some detail the GAMESS package in computational chemistry. The book provides a good framework for beginners, while advanced students can find appropriate theoretical backbones to support their practical quantum chemical research.
Author(s): Mark S. Gordon
NA Pages 
Advanced Quantum Chemistry by Patrik R. Callis
This note is concerned with the application of quantum mechanics to many-electron systems like atoms and molecules. Stationary as well as time-dependent states have been covered, emphasizing in particular electronic and vibrational states. The following topics have been dealt with: the necessity of quantum mechanics, properties of the wavefunction, kinetic energy, tunneling, and the variation principle. It includes applications of symmetry and group theory in quantum mechanics and incorporates them with the Schrödinger equation. It also includes time-dependent quantum chemistry-including propagation of density matrices and time evolution of probability distributions. The target of the note is aimed at those who seek to understand the complexities of many-body systems in quantum chemistry.
Author(s): Patrik R. Callis
NA Pages
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