The primary purpose of `Computational Atomic Structure' is to give a potential user
of the Multi-Configuration Hartree-Fock (MCHF) Atomic Structure Package an outline
of the physics and computational methods in the package, guidance on how to use the
package, and information on how to interpret and use the computational results.
The book is successful in all three aspects. In addition, the book provides a good
overview and review of the physics of atomic structure that would be useful to the
plasma physicist interested in refreshing his knowledge of atomic structure and
quantum mechanics. While most of the subjects are covered in greater detail in
other sources, the book is reasonably self-contained, and, in most cases, the reader
can understand the basic material without recourse to other sources. The MCHF
package is the standard package for computing atomic structure and wavefunctions
for single or multielectron ions and atoms. It is available from a number of ftp
sites. When the code was originally written in FORTRAN 77, it could only be run on
large mainframes. With the advances in computer technology, the suite of codes
can now be compiled and run on present day workstations and personal computers and
is thus available for use by any physicist, even those with extremely modest computing
resources. Sample calculations in interactive mode are included in the book to
illustrate the input needed for the code, what types of results and information
the code can produce, and whether the user has installed the code correctly.
The user can also specify the calculational level, from simple Hartree-Fock to
multiconfiguration Hartree-Fock.
The MCHF method begins by finding approximate wavefunctions for the bound states
of an atomic system. This involves minimizing the energy of the bound state
using a variational technique. Once the wavefunctions have been determined,
other atomic properties, such as the transition rates, can be determined.
The book begins with an introduction to atomic structure. It covers single
and many electron systems, how to set up a basis set of wavefunctions for a
many electron system, LS coupling, single and multi-electron
Hamiltonians, the elementary Hartree-Fock approximation and how variational
methods are used to determine the ground state energy and wavefunctions.
The computational methods used in the codes are outlined and there are
exercises at the end of each chapter. For a number of candidate atomic
configurations, explicit examples are given that illustrate the physics,
the approximations and the computational methods involved, and which
provide the reader with the opportunity to check that he is using the suite
of codes correctly.
Relativistic effects are covered as perturbations with Breit-Pauli Hamiltonians.
Isotope and hyperfine level splitting are also covered. A summary
chapter
covers allowed and forbidden bound-bound transitions. It describes how to set
up the matrix elements for transition operators, and the determination of
selection rules and computational aspects of the methods for allowed and
forbidden lines. The last chapter provides a brief introduction to continuum
transitions, including how to compute the necessary wavefunctions to calculate
photoionization or photodetachment and autoionization processes.
Several appendices provide a summary of angular momentum theory, an introduction
to the Dirac and Breit-Pauli theory for relativistic processes, and a description
of the input parameters needed to run the programs.
In summary, the book is an almost essential guide to anyone planning to use the
Multi-Configuration Hartree-Fock suite of codes. With this guide, even someone
not thoroughly familiar with the details of the subject or the codes should
be able to use them to obtain energy levels, wavefunctions and transition rates
for any atomic system of interest. This book serves as a model example for the
general computational physics community of how to document an important suite of
codes for a wide number of researchers and really make the
suite usable to the general physics community. The book would also be useful
to someone seeking a survey of the physics of atomic structure and how it can be
calculated. A limitation of the book is that it covers only isolated atoms
and ions. Density effects are not covered. Plasma physicists, especially
spectroscopists, interested in calculating line positions, line strengths
and other atomic properties will find this book and suite of codes useful.