Computational Quantum Chemistry Theory and Programming

Computational Quantum Chemistry: Theory and Programming is a practical guide aimed at helping readers make the transition from being users of computational chemistry to developers of computational chemistry methods. After introducing quantum chemistry methods, the text then shows how to derive working equations and efficiently implement the obtained equations into a computer program. Computer code is included after each theoretical concept is introduced, showing the concept in practice. By the end of the book, the reader will have a working molecular integrals library, and Hartree-Fock, configuration interaction, and coupled cluster theory codes.

• Walks readers through the derivation of common quantum chemical methods with explanations of key techniques
• Discusses how to convert derived equations into a programmable form and implement the equations in a computationally efficient manner
• Reviews approaches form taking advantage of modern computer hardware for different computational quantum chemical applications

1. Environment
2. Developing software
3. Mathematical review
4. Scientific Libraries
5. Molecular Integrals
6. Second Quantization
7. Hartree-Fock Theory
8. Common Features of Implementations
9. Perturbation Theory
10. Configuration Interaction Theory
11. Coupled-Cluster Theory

Justin Turney is associate director and senior research scientist at the Center for Computational Quantum Chemistry (CCQC) at the University of Georgia, USA. He received his Ph.D. in chemistry from the University of Georgia under the direction of Prof. Henry F. Schaefer. He was visiting scientist at Virginia Tech in 2010. At the CCQC, he is responsible for training graduate students in computational quantum chemistry including theory development, programming, and chemical applications. His research interests include high-accuracy computational reaction energetics, development of ab initio quantum mechanical methods, and efficient implementations of quantum chemistry models. He has contributed to several open-source software packages and is a core author of the Psi4 quantum chemistry package.