IOP Publishing Ltd, London, 1997, 291 pp.
The last decade has seen tremendous advancements in computer technology, not only in computational speed but also in memory and storage resources. Calculations which twenty years ago could only be done on a main-frame computer, can now be performed easily on many personal computers. This book, Computational Atomic Structure, was written partly in response to this change. Our book differs from other books on atomic theory or quantum mechanics in that it deals not only with theory but also the computational aspects of actually determining an atomic property. An important goal of this book is to review the atomic structure theory needed for the computation of atomic properties using programs from the MCHF ATOMIC STRUCTURE PACKAGE that are available from a number of ftp sites. Such calculations can be at a simple, Hartree-Fock level or at a more advanced, multiconfiguration Hartree-Fock level. Another goal is to explain the computational procedures that are used. Included in the book are sample calculations, performed in an interactive mode, to show what input is expected from the user, and sections of screen output.
Contents
Preface
Introduction
Configuration State Functions and Matrix Elements of the Hamiltonian
Hartree-Fock Calculations
Multiconfiguration Hartree-Fock Wave Functions
Two-Electron Systems
Correlation in Many-Electron Systems
Relativistic Effects
Isotope and Hyperfine Effects
Allowed and Forbidden Transitions
MCHF Continuum Wave Functions
Appendices
References
Index
The last decade has seen tremendous advancements in computer technology, not only in computational speed but also in memory and storage resources. Calculations which twenty years ago could only be done on a main-frame computer, can now be performed easily on many personal computers. This book, Computational Atomic Structure, was written partly in response to this change. Our book differs from other books on atomic theory or quantum mechanics in that it deals not only with theory but also the computational aspects of actually determining an atomic property. An important goal of this book is to review the atomic structure theory needed for the computation of atomic properties using programs from the MCHF ATOMIC STRUCTURE PACKAGE that are available from a number of ftp sites. Such calculations can be at a simple, Hartree-Fock level or at a more advanced, multiconfiguration Hartree-Fock level. Another goal is to explain the computational procedures that are used. Included in the book are sample calculations, performed in an interactive mode, to show what input is expected from the user, and sections of screen output.
Contents
Preface
Introduction
Configuration State Functions and Matrix Elements of the Hamiltonian
Hartree-Fock Calculations
Multiconfiguration Hartree-Fock Wave Functions
Two-Electron Systems
Correlation in Many-Electron Systems
Relativistic Effects
Isotope and Hyperfine Effects
Allowed and Forbidden Transitions
MCHF Continuum Wave Functions
Appendices
References
Index