Computational Quantum Chemistry. Theory and Programming

Table of Contents

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

Authors

Justin M. Turney Center for Computational Quantum Chemistry, University of Georgia, USA. 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.