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 INDICE: 1. Environment2. Developing software3. Mathematical review4. Scientific Libraries5. Molecular Integrals6. Second Quantization7. Hartree-Fock Theory8. Common Features of Implementations9. Perturbation Theory10. Configuration Interaction Theory11. Coupled-Cluster Theory
- ISBN: 978-0-323-90576-3
- Editorial: Elsevier
- Encuadernacion: Rústica
- Páginas: 360
- Fecha Publicación: 01/02/2023
- Nº Volúmenes: 1
- Idioma: Inglés