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Methods of Quantum Chemistry: From Concepts to Algorithms

Methods of Quantum Chemistry: From Concepts to Algorithms

Trond Saue

ISBN: 978-1-119-38985-9

Jun 2021

600 pages

Select type: E-Book


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This textbook provides a comprehensive overview of modern methods of quantum chemistry, written by world leading experts on the subject. Topics covered include:
 - Mathematical Tools in Quantum Chemistry
 - General aspects of computational chemistry
 - Second Quantization
 - Basis Sets, Integrals and SCF Methods
 - Density Functional Theory
 - The Multiconfigurational Approach
 - Coupled Cluster Theory
 - Molecular properties/response theory
 - Relativistic Quantum Chemistry
 - Hybrid QM/classical models in Chemistry
 - Algorithm design
 - Local correlation
 - Open shells
Each topic is complemented with extensive exercises and worked solutions. A Tutor’s Guide for lecturers is provided online.

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