Molecular Electronic-Structure Theory

ISBN-13: 9780471967552 / Angielski / Twarda / 2000 / 938 str.

Trygve Helgaker; Jeppe Olsen; Poul Jorgensen

Opis

With the development of sophisticated program packages, advanced computational electronic-structure theory has become a practical tool for nonspecialists at universities and in industry. This book provides a technical account of the subject. Suitable for students and researchers alike, it provides extensive numerical examples and solutions at the end of each chapter and obtains important working equations of computational electronic-structure theory in detail, which readers are able to use to write a computer program. The methods used are supported by actual examples.

Recenzje

"...the most complete and satisfying presentation of the actual armament involved in the computational approach to electronic structure that I have seen, and should be available to all students and researchers who wish to understand the basis of...molecular electronic structure methods." (Physics Today, December 2001)

Spis treści

Second Quantization.

Spin in Second Quantization.

Orbital Rotations.

Exact and Approximate Wave Functions.

The Standard Models.

Atomic Basis Functions.

Short–Range Interactions and Orbital Expansions.

Gaussian Basis Sets.

Molecular Integral Evaluation.

Hartree–Fock Theory.

Configuration–Interaction Theory.

Multiconfigurational Self–Consistent Field Theory.

Coupled–Cluster Theory.

Perturbation Theory.

Calibration of the Electronic–Structure Models.

List of Acronyms.

Index.

O autorze

Trygve Helgaker Department of Chemistry, University of Oslo, Norway
Poul Jorgensen and Jeppe Olsen Department of Chemistry, University of Aarhus, Denmark

Blurb

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum–mechanical methods.

This is the first comprehensive, up–to–date and technical work to cover all the important aspects of modern molecular electronic–structure theory. Topics covered in the book include:
∗ Second quantization with spin adaptation

∗ Gaussian basis sets and molecular–integral evaluation

∗ Hartree–Fock theory

∗ Configuration–interaction and multi–configurational self–consistent theory

∗ Coupled–cluster theory for ground and excited states

∗ Perturbation theory for single– and multi–configurational states

∗ Linear–scaling techniques and the fast multipole method

∗ Explicity correlated wave functions

∗ Basis–set convergence and extrapolation

∗ Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies.
Molecular Electronic–Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.

This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic–structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.