Relativistic Quantum Theory of Atoms and Molecules [electronic resource] : Theory and Computation /
Grant, Ian P.author.
This book presents a unified approach to modern relativistic theory of the electronic structure of atoms and molecules which will provide experimental and theoretical scientists and graduate students with a range of powerful computational tools for a growing range of physical, chemical, technological and biochemical applications. Starting from its foundations in quantum electrodynamics, the book contains a careful account of relativistic atomic and molecular structure based on Dirac's relativistic Hamiltonian, and the numerical algorithms implemented by modern computer programs. The relativistic atomic structure code GRASP, which can compute atomic energy levels, radiative transition rates and other atomic properties using the multiconfigurational Dirac-Hartree-Fock or relativistic configuration interaction methods, is reviewed along with the relativistic R-matrix code DARC, which is used for the high precision modelling of the interactions of atoms and ions with photons and electrons. The recently developed BERTHA relativistic molecular structure code, the first to exploit fully the symmetry properties of Dirac 4-component spinors, provides a new resource for studying the properties of molecules, atomic clusters and other materials, especially those containing heavy elements for which a relativistic model is essential.
Description based upon print version of record.
Includes bibliographical references and index.
Relativity in atomic and molecular physics -- Relativity in atomic and molecular physics -- Foundations -- Relativistic wave equations for free particles -- The Dirac Equation -- Quantum electrodynamics -- Computational atomic and molecular structure -- Analysis and approximation of Dirac Hamiltonians -- Complex atoms -- Computation of atomic structures -- Computation of atomic properties -- Continuum processes in many-electron atoms -- Molecular structure methods -- Relativistic calculation of molecular properties -- Frequently used formulae and data -- Frequently used formulae and data -- Supplementary mathematics -- Supplementary mathematics.
This book presents a unified approach to modern relativistic theory of the electronic structure of atoms and molecules which will provide experimental and theoretical scientists and graduate students with a range of powerful computational tools for a growing range of physical, chemical, technological and biochemical applications. Starting from its foundations in quantum electrodynamics, the book contains a careful account of relativistic atomic and molecular structure based on Dirac's relativistic Hamiltonian, and the numerical algorithms implemented by modern computer programs. The relativistic atomic structure code GRASP, which can compute atomic energy levels, radiative transition rates and other atomic properties using the multiconfigurational Dirac-Hartree-Fock or relativistic configuration interaction methods, is reviewed along with the relativistic R-matrix code DARC, which is used for the high precision modelling of the interactions of atoms and ions with photons and electrons. The recently developed BERTHA relativistic molecular structure code, the first to exploit fully the symmetry properties of Dirac 4-component spinors, provides a new resource for studying the properties of molecules, atomic clusters and other materials, especially those containing heavy elements for which a relativistic model is essential.
Quantum physics.
Atoms.
Physics.
Gravitation.
Atomic structure  .
Molecular structure .
Physical chemistry.
Quantum Physics.
Atomic, Molecular, Optical and Plasma Physics.
Classical and Quantum Gravitation, Relativity Theory.
Atomic/Molecular Structure and Spectra.
Physical Chemistry.
Springer Series on Atomic, Optical, and Plasma Physics