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.
Sprache
Verlagsort
Zielgruppe
Für Beruf und Forschung
Graduate students and postdocs new to implementing and developing computational methods, though they are likely to have been users of computational chemistry programs before. Some advanced undergraduate students or summer undergraduate students beginning to apply computational methods.
Produkt-Hinweis
Broschur/Paperback
Klebebindung
Maße
Höhe: 229 mm
Breite: 152 mm
ISBN-13
978-0-323-90576-3 (9780323905763)
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Schweitzer Klassifikation
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.
Autor*in
Center for Computational Quantum Chemistry, University of Georgia, USA
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
