Molecular Electronic-Structure Theory

Synopsis

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.

Read more

Summary

Chapter 1: Introduction to Molecular Electronic-Structure Theory

* Provides an overview of the field, including its history, scope, and applications.
* Real example: The discovery of the benzene ring structure using molecular electronic-structure calculations.

Chapter 2: The Hartree-Fock Method

* Introduces the Hartree-Fock (HF) method, a fundamental approximation in molecular electronic-structure theory.
* Real example: Calculating the electronic structure of the helium atom using HF theory.

Chapter 3: Electron Correlation

* Discusses electron correlation, which is a major source of error in HF theory.
* Real example: The failure of HF theory to predict the correct bond length of the hydrogen molecule.

Chapter 4: Post-Hartree-Fock Methods

* Describes post-HF methods, which aim to correct for electron correlation.
* Real example: Using the Møller-Plesset perturbation theory (MP2) method to calculate the bond length of the hydrogen molecule.

Chapter 5: Density Functional Theory

* Introduces density functional theory (DFT), a powerful approximation technique for electronic-structure calculations.
* Real example: Predicting the structure of a simple organic molecule using DFT.

Chapter 6: Excited States

* Describes methods for calculating excited states of molecules, which are important for understanding chemical reactions.
* Real example: Using time-dependent DFT to calculate the absorption spectrum of a dye molecule.

Chapter 7: Molecular Properties

* Introduces methods for calculating various molecular properties, such as energies, geometries, and vibrational frequencies.
* Real example: Using DFT to optimize the geometry of a small peptide molecule.

Chapter 8: Applications

* Discusses applications of molecular electronic-structure theory in various fields, such as chemistry, materials science, and biology.
* Real example: Using DFT to design new catalysts for chemical reactions.

Chapter 9: Computational Methods

* Provides an overview of computational techniques used in molecular electronic-structure calculations.
* Real example: Using Gaussian basis sets and plane-wave basis sets in DFT calculations.

Chapter 10: Outlook

* Discusses future directions and challenges in molecular electronic-structure theory.
* Real example: The development of new methods for predicting the properties of large and complex molecules.