Title:	Reduced-Densitymatrix Mechanics: With Application to Many-Electron Atoms and Molecules
Authors:	A. Mazziotti, David A. Rice, Stuart
Keywords:	Reduced-Densitymatrix Mechanics
Issue Date:	2007
Publisher:	John Wiley & Sons, Inc
Description:	In the 1950s several scientists including Joseph Mayer, John Coleman, Per-Olov Lowdin, and Charles Coulson expounded on the possibilities for using the two- electron reduced density matrix to compute the energies and properties of atomic and molecular systems without the many-electron wavefunction. An N-electron density matrix may be assembled from an N-electron wavefunction by multiply- ing the wavefunction c by its adjoint c to obtain cc . Integrating the N-electron density matrix over all save two electrons yields the two-electron reduced den- sity matrix (2-RDM). Because electrons interact with each other in pairs by Coulomb repulsion, the energies and other electronic properties of atoms and molecules can be computed directly from a knowledge of the 2-RDM. The fact that the 2-RDM is the repository of all the physically and chemically impor- tant information in the many-particle wavefunction suggests the tantalizing pos- sibility that for a given molecular system the 2-RDM can be computed directly without constructing the many-electron wavefunction. For fifty years both scien- tists and mathematicians have pursued the goal of a 2-RDM approach to mole- cular electronic structure. Efforts, however, were stymied because the 2-RDM must be constrained by nontrivial conditions to ensure that the 2-RDM derives from an N-electron wavefunction. These restrictions on RDMs were given the appellation N-representability conditions by John Coleman. Ten years ago the calculation of the 2-RDM without the wavefunction seemed an impossibility. Dramatic progress, however, has been made since then, and today two comple- mentary approaches to the direct calculation of the 2-RDM have emerged. The present book, with chapters from many of the scientists who contributed to these advances, provides a detailed yet pedagogical tour of modern 2-RDM theory and its present and potential applications to many-electron atoms and molecules.
URI:	http://10.6.20.12:80/handle/123456789/76398
ISBN:	978-0-471-79056-3
Appears in Collections:	Chemistry

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