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Mathematical and computational chemistry

Some Theorems on Uniqueness and Reconstruction of Higher-Order Density Matrices

Mitja Rosina

Published Jan 1, 2000• 6 citations
Publisher
DOI
10.1007/978-1-4615-4211-7_2

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Preface. I: Properties of Reduced Density Matrices. 1. RDMs: How Did We Get Here? A.J. Coleman. 2. Some Theorems on Uniqueness and Reconstruction of Higher-Order Density Matrices M. Rosina. 3. Cumulant Expansions of Reduced Densities, Reduced Density Matrices, and Green's Functions P. Ziesche. 4. On Calculating Approximate and Exact Density Matrices R. Erdahl, B. Jin. II: The Contracted Schroedinger Equation. 5. Density Equation Theory in Chemical Physics H. Nakatsuji. 6. Critical Questions Concerning Iterative Solution of the Contracted Schroedinger Equation C. Valdemoro, L.M. Tel, E. Perez-Romero 7. Cumulants and the Contracted Schroedinger Equation D.A. Mazziotti.. III: Density Matrix Functional Theory. 8. Natural Orbital Functional Theory S. Goedecker, C.J. Umrigar. 9. The Pair Density in Approximate Density Functional Theory: The Hidden Agent N.T. Maitra, K. Burke. 10. Functional N-representability in Density Matrix and Density Functional Theory: An Illustration for Hooke's Atom E.V. Ludena, V. Karasiev, A. Artemiev, D. Gomez.. IV: Electron Intracule and Extracule Densities. 11. Intracule and Extracule Densities: Historical Perspectives and Future Prospects E. Valderrama, J.M. Ugalde, R.J. Boyd. 12. Topology of Electron Correlation J. Cioslowski. 13. Electron-Pair Densities of Atoms T. Koga. Index.

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Preface. I: Properties of Reduced Density Matrices. 1. RDMs: How Did We Get Here? A.J. Coleman. 2. Some Theorems on Uniqueness and Reconstruction of Higher-Order Density Matrices M. Rosina. 3. Cumulant Expansions of Reduced Densities, Reduced Density Matrices, and Green's Functions P. Ziesche. 4. On Calculating Approximate and Exact Density Matrices R. Erdahl, B. Jin. II: The Contracted Schroedinger Equation. 5. Density Equation Theory in Chemical Physics H. Nakatsuji. 6. Critical Questions Concerning Iterative Solution of the Contracted Schroedinger Equation C. Valdemoro, L.M. Tel, E. Perez-Romero 7. Cumulants and the Contracted Schroedinger Equation D.A. Mazziotti.. III: Density Matrix Functional Theory. 8. Natural Orbital Functional Theory S. Goedecker, C.J. Umrigar. 9. The Pair Density in Approximate Density Functional Theory: The Hidden Agent N.T. Maitra, K. Burke. 10. Functional N-representability in Density Matrix and Density Functional Theory: An Illustration for Hooke's Atom E.V. Ludena, V. Karasiev, A. Artemiev, D. Gomez.. IV: Electron Intracule and Extracule Densities. 11. Intracule and Extracule Densities: Historical Perspectives and Future Prospects E. Valderrama, J.M. Ugalde, R.J. Boyd. 12. Topology of Electron Correlation J. Cioslowski. 13. Electron-Pair Densities of Atoms T. Koga. Index.
We consider, for systems of indistinguishable fermions, approximate reconstruction of the three- and four-particle reduced density matrices (RDMs) from the one- and two-particle RDMs, $\mathit{\ensuremath{\gamma}}$ and $\mathit{\ensuremath{\Gamma}}.$ Our ansatz for reconstructing the four-particle RDM is the linear combination $a(\mathit{\ensuremath{\Gamma}}\ensuremath{\wedge}\mathit{\ensuremath{\Gamma}})+b(\mathit{\ensuremath{\gamma}}\ensuremath{\wedge}\mathit{\ensuremath{\gamma}}\ensuremath{\wedge}\mathit{\ensuremath{\Gamma}})+c(\mathit{\ensuremath{\gamma}}\ensuremath{\wedge}\mathit{\ensuremath{\gamma}}\ensuremath{\wedge}\mathit{\ensuremath{\gamma}}\ensuremath{\wedge}\mathit{\ensuremath{\gamma}}),$ where ``\ensuremath{\wedge}'' denotes the antisymmetrized (Grassmann) product. This is a generalization of reconstruction functionals employed recently to perform direct RDM calculations without wave functions via the contracted Schr\"odinger equation. Here we consider relationships between the parameters a, b, and c that are required in order for the reconstruction functionals to respect the hierarchy of contraction relations between RDMs. To this end we establish several general theorems concerning contractions of antisymmetrized tensor products of $\mathit{\ensuremath{\gamma}},$ $\mathit{\ensuremath{\Gamma}},$ and various products thereof. The accuracy of proposed reconstruction functionals is evaluated using accurate density matrices for the ground state of Be.