## Relativistic Electronic Structure Theory - FundamentalsThe first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area. · No title is currently available that deals with new developments in relativistic quantum electronic structure theory · Interesting and relevant to graduate students in chemistry and physics as well as to all researchers in the field of quantum chemistry · As treatment of heavy elements becomes more important, there will be a constant demand for this title |

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### Contents

1 | |

23 | |

Chapter 3 Relativistic Selfconsistent Fields | 107 |

Chapter 4 Nuclear Charge Density Distributions in Quantum Chemistry | 203 |

Chapter 5 Basis Sets for Relativistic Calculations | 259 |

Chapter 6 Post DiracFockMethods Electron Correlation | 291 |

Chapter 7 Post DiracFockMethods Properties | 332 |

Chapter 8 QED Theory of Atoms | 401 |

Foundations and Basic Formalism | 523 |

Chapter 11 TwoComponent Methods and the Generalized DouglasKroll Transformation | 622 |

Chapter 12 Perturbation Theory of Relativistic Effects | 664 |

Chapter 13 Perturbation Theory Based on QuasiRelativistic Hamiltonians | 758 |

Chapter 14 Relativistic Effective Core Potentials | 793 |

Chapter 15 Relativistic Solid State Theory | 863 |

919 | |

Chapter 9 Parity Violation | 468 |

### Common terms and phrases

4-component angular momentum applied approach approximation atomic basis sets Breit calculations charge density distribution Chem coefficients computational contributions core correlation corresponding Coulomb coupling defined derived described Dirac equation Dirac operator eigenfunctions eigenvalues electric electronic structure evaluation expansion expectation value expression external potential Feynman finite Fock formalism gauge given graph Hamiltonian Hartree-Fock I. P. Grant integrals interaction Lamb shift Lett linear magnetic field matrix elements MBPT method molecular molecules negative energy no-pair nonrelativistic nucleus obtained one-electron parameter particle perturbation theory photon Phys physics polarization positron problem properties pseudopotential quantum chemistry quantum mechanics quantum number quasi-relativistic radial radiative corrections RDFT relativistic corrections relativistic effects renormalization representation scalar Schrödinger equation small component solutions space spherical spin spin-orbit spinors symmetry tion transformation two-component two-electron unitary vacuum valence orbitals vector wave function wavefunction zero