edited by Kimihiko Hirao (The University of Tokyo, Japan) & Yasuyuki Ishikawa (University at Puerto Rico, USA)

Table of Contents (204k)
Preface (164k)
Chapter 1: Introduction (412k)

Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20–25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.

With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.

• The Relativistic Energy-Consistent ab initio Pseudopotential Approach and Its Application to Lanthanide and Actinide Compounds (M Dolg & X Cao)
• Recent Developments of Relativistic Model Core Potential Method (E Miyoshi et al.)
• Spin–Orbit Multireference Configuration Interaction Method and Applications to Systems Containing Heavy Atoms (A B Alekseyev et al.)
• Spin–Orbit Coupling Methods and Applications to Chemistry (D G Fedorov et al.)
• Transgressing Theory Boundaries: The Generalized Douglas–Kroll Transformation (A Wolf et al.)
• Generalized-UHF Theory for Magnetic Properties with Quasi-Relativistic Hamiltonians (R Fukuda et al.)
• Recent Progress in Relativistic Electronic Structure Theory (T Yanai et al.)
• PROPHET4R: Four-Component Relativistic Atomic and Molecular Program Suite (O Matsuoka & Y Watanabe)
• Relativistic Density Functional Theory: The BDF Program Package (W Liu et al.)
• Four-Component Relativistic Coupled Cluster — Method and Applications (U Kaldor et al.)