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arXiv:physics/0310043

Restoration of Many Electron Wave Functions from One-Electron Density

A. I. Panin, Alexander N. Petrov

Published Oct 9, 2003• 0 citations
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Abstract

General theorem describing a relation between diagonal of one-electron density matrix and a certain class of many-electron ensembles of determinant states is proved. As a corollary to this theorem a constructive proof of sufficiency of Coleman's representability conditions is obtained. It is shown that there exist rigorous schemes for construction of energy of many-electron system as functionals of one-electron density.

DOI
10.48550/arxiv.physics/0310043

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ABSTRACT: Interrelation of the Coleman’s representabilty theory for 1-density operators and abstract algebraic form of the Hohenberg-Kohn theorem is studied in detail. Convenient realization of the Hohenberg-Kohn set of classes of 1-electron operators and the Coleman’s set of ensemble representable 1-density operators is presented. Dependence of the Hohenberg-Kohn class structure on the boundary properties of the ground state 1-density operator is established and is illustrated on concrete simple examples. Algorithm of restoration of many electron determinant ensembles from a given 1-density diagonal is described. Complete description of the combinatorial structure of Coleman’s polyhedrons is obtained. Key words: density operators; representability problem; density functional theory I.

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Grand-canonical-ensemble representability problem for the one-electron reduced density matrix

Diego R. Alcoba, Roberto C. Bochicchio, G. E. Massacessi +2 more

We deal with many-electron systems having a noninteger number of electrons, which cannot be described properly by means of pure states or by canonical statistical ensemble states. The study of the one-electron reduced density matrix for these systems raises the problem of its representability in statistical ensembles of grand canonical type. We derive the necessary and sufficient conditions for the representability of the one-electron reduced density matrix of grand-canonical statistical ensembles.

Physical Review A•Jan 24, 2007•10 citations
General theorem describing a relation between diagonal of one-electron density matrix and a certain class of many-electron ensembles of determinant states is proved. As a corollary to this theorem a constructive proof of sufficiency of Coleman's representability conditions is obtained. It is shown that there exist rigorous schemes for construction of energy of many-electron system as functionals of one-electron density.
ABSTRACT: Interrelation of the Coleman’s representabilty theory for 1-density operators and abstract algebraic form of the Hohenberg-Kohn theorem is studied in detail. Convenient realization of the Hohenberg-Kohn set of classes of 1-electron operators and the Coleman’s set of ensemble representable 1-density operators is presented. Dependence of the Hohenberg-Kohn class structure on the boundary properties of the ground state 1-density operator is established and is illustrated on concrete simple examples. Algorithm of restoration of many electron determinant ensembles from a given 1-density diagonal is described. Complete description of the combinatorial structure of Coleman’s polyhedrons is obtained. Key words: density operators; representability problem; density functional theory I.
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the true energy in one-electron reduced density matrix functional theory, regardless of the strength of the interparticle repulsion. Conversely, any functional violating these conditions will necessarily underestimate the true energy for certain systems. These exact constraints impose a stringent restriction on density matrix functional approximations, as many existing functionals-including the Hartree-Fock functional-appear to violate them. This mathematical formalism, therefore, can guide the development of new approximate functionals and numerical algorithms.
Abstract Interrelation of the Coleman's representabilty theory for 1‐density operators and abstract algebraic form of the Hohenberg–Kohn (HK) theorem is studied in detail. Convenient realization of the HK set of classes of 1‐electron operators and the Coleman's set of ensemble representable 1‐density operators is presented. Dependence of the HK class structure on the boundary properties of the ground‐state 1‐density operator is established and is illustrated on concrete simple examples. An algorithm of restoration of many electron determinant ensembles from a given 1‐density diagonal is described. A complete description of the combinatorial structure of Coleman's polyhedrons is obtained. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Three strict constraints upon the electron-electron repulsion energy functional of the one-electron reduced density matrix (the 1-matrix) are obtained by combining its invariance and stationary properties with the extended Koopmans' theorem. The constraints relate the quantities derived from the functional pertaining to an N-electron system with those of its (N-1)-electron congener. Together with the N-representability requirement for the 1-matrix of the congener, identities involving the electron-electron repulsion energies of the two systems and their derivatives with respect to the 1-matrices seriously narrow down the choices for potential approximate density-matrix functionals. This fact is well illustrated in the case of two-electron systems, where the validity of the new constraints is confirmed and found to originate from a nontrivial cancellation among different terms. Thus, the constraints provide a new tool for the construction and testing of new functionals that complements the previously known conditions such as the reproduction of the homogeneous gas energies and momentum distributions, convexity, and the N-representability of the associated 2-matrices.
A Tribute to A. John Coleman - The Tame Mathematician.- Reduced Density Matrices: 1929-1989.- Some Aspects on the Development of the Theory of Reduced Density Matrices and the Representability Problem.- Representability Conditions.- On the Diagonal N-Representability Problem.- Fermion N-Representability Conditions Generated by a Decomposition of the 1-Particle Identity Operator onto Mutually Orthogonal Projection Operators.- The Unitarily Invariant Decomposition of Hermitian Operators.- Building Up N-Electron States with Symplectic Symmetry.- Time Dependent Antisymmetrized Geminal Power Theory Using a Coherent State Formulation.- Griffiths Inequalities for Fermion Systems.- Entropy of Reduced Density Matrices.- A Lower Bound to the Ground State Energy of a Boson System With Fermion Source.- Reduced Density Operators, Their Related von Neumann Density Operators, Close Cousins of These, and Their Physical Interpretation.- Theory and Practice of the Spin-Adapted Reduced Hamiltonians (SRH).- Variational Principle with Built-In Pure State N-Representability Conditions. The N-Electron Case.- Wigner Distributions as Representations of the Density Matrix.- Inter-Relationships Between Various Representations of One-Matrices and Related Densities: A Road Map and an Example ..- Current Problems in Density Functional Theory.- The Interface Between Reduced Density Matrices and Density Functional Theory.- The Physics Underlying the Langreth-Mehl Scheme for Non-Uniform Systems.- Understanding Energy Differences in Density Functional Theory.- Density Functional Calculations of Molecular Bond Energies.- Non-Local Effects on Atomic and Molecular Correlation Energies Studied with a Gradient-Corrected Density Functional.- An Evaluation of Local Electron Correlation Corrections and Non-Local Exchange Corrections to the Hartree-Fock-Slater Method from Calculations on Bond Energies and Electronic Spectra of Molecular Systems.- Correlation Energy Functionals of One-Matrices and Hartree-Fock Densities.- Some Remarks on Scaling Relations in Density Functional Theory.- Deduction of Semiempirical MO Methods from Density Functional Theory.- Charge and Spin Densities in Molecular Solids: Local Density Functional Calculations Versus Experiment.- A Functional of the Two-Particle Density Matrix for the Approximate Calculation of the Electronic Correlation Energy.- Extracules, Intracules, Correlation Holes, Potentials, Coefficients and All That.- The Exact Schroedinger Equation for the Electron Density.- Adiabatic Separation, Broken Symmetries and Geometry Optimization.- Asymptotic Results for Density Matrices and Electron Density in Atoms and Nearly Spherical Molecules.- An Algorithm for Calculating Isoelectronic Changes in Energies, Densities, and One-Matrices.- Atoms and Ions in the Limit of Large Nuclear Charge.- Improved Thomas-Fermi Theory for Atoms.- A Bond Energy from Quantum Mechanics.- Measured Electron Densities and Band Structure Calculations.- X-ray Orthonormal Orbital Model for Crystallography.
We deal with many-electron systems having a noninteger number of electrons, which cannot be described properly by means of pure states or by canonical statistical ensemble states. The study of the one-electron reduced density matrix for these systems raises the problem of its representability in statistical ensembles of grand canonical type. We derive the necessary and sufficient conditions for the representability of the one-electron reduced density matrix of grand-canonical statistical ensembles.