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Reduced-density-matrix mechanics; with application to many-electron atoms and molecules.


Reduced-density-matrix mechanics; with application to many-electron atoms and molecules.

Ed. by David A. Mazziotti.



574 pages



Advances in chemical physics; v.134


Contributors describe their advances in two-electron reduced density matrix (2-RDM) mechanics that are realizing the direct calculation of the 2-RDM without the wave function. The articles reflect two distinct approaches: the variational calculation of the ground-state energy with the 2-RDM constrained by N-representability conditions, and the iterative solution of the contracted Schrodinger equation for a nonvariational ground-state 2-RDM. After background chapters on N-representability and the history of the study, variational calculation topics include 2-RDM theory, the lower band method, T1 and T2 representability conditions, and semidefinite programming. Contracted Schrodinger equation topics include the purification of correlated and reduced density matrices, cumulants, extensivity and the connected formulation, generalized normal ordering, antihermitian formulations and canonical transformation theory for dynamic correlations in multireference problems. Other articles cover natural orbital functional theory, geminal functional theory, linear inequalities for diagonal elements of density matrices, parameterization of the 2-RDM and entanglement, electron correlation and density matrices.

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Publication:SciTech Book News
Article Type:Book review
Date:Jun 1, 2007
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