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Zeitschrift für Physikalische Chemie

Density Matrix Theory and Applications

Bernd Esser

Published Jan 1, 1998• 0 citations
Publisher
DOI
10.1524/zpch.1998.206.part_1_2.276a

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After a qualitative discussion of the advantages of the density matrix and of the different ways to introduce it (the statistical, quantum mechanical and operational methods of approach), § 2 deals with the general properties of the density matrix, including a discussion of pure cases and mixtures. A brief discussion is given of Green function techniques and of the relation between Green functions and correlation functions. A discussion of recent developments in the evaluation of partition functions concludes the first part of this article dealing with the theory of density matrix techniques. Sections 5 to 9 discuss applications. The first application is the quantum-chemical one to many-body systems in their ground state, that is, systems at absolute zero, and it is shown how the density matrix fits into the Hartree-Fock and Thomas-Fermi schemes. A brief discussion is given of the theory of diamagnetism. This is followed by a discussion of non-equilibrium processes and of Kubo's approach to transport theory. After that the polarization of beams of electrons or of photons is discussed and it is indicated how density matrix techniques can be used to treat scattering processes. Section 9 concludes this part of the paper by a brief account of density matrix theory applications to resonance and relaxation phenomena. Finally, the theory of measurement in quantum mechanics is considered.
Applications of an extended version of the Hartree-Fock theory and the random-phase approximation derived from the time-dependent density-matrix theory (TDDM) are presented. In this TDDM-based theory, the ground state is given as a stationary solution of the TDDM equations and the excited states are calculated using the small-amplitude limit of TDDM. The first application presented is an extended Lipkin model in which an interaction term describing a particle scattering is added to the original Hamiltonian so that the damping of a collective state is taken into account. It is found that the TDDM-based theory well reproduces the ground state and excited states of the extended Lipkin model. The quadrupole excitation of the oxygen isotopes 16,20,22O^{16,20,22}\mathrm{O}16,20,22O is also studied as realistic applications of the TDDM-based theory. It is found that large fragmentation of the giant quadrupole resonance in 16O^{16}\mathrm{O}16O is reproduced, and it is pointed out that the effects of ground-state correlations are quite important for fragmentation. It is also found that the quadrupole states in neutron-rich oxygen isotopes have small spreading widths.