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Chapman & Hall/CRC eBooks

Density Matrix

Binayak Samadder Choudhury, Soumen Samanta

Published Dec 10, 2025• 0 citations
Publisher

Abstract

The chapter presents some aspects of the density matrix theory. The topics include the necessity of density matrix formalism and reduced density matrices by partial trace operation. References [ 10 , 38 , 113 , 115 , 125 , 126 , 145 ] contain several aspects of density matrix theory.
DOI
10.1201/9781003561439-5

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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.
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.
Along with an elementary description of the well-known density matrix formalism and of its application to the description of quantum-statistical ensembles, this chapter includes the proofs of a few propositions that are especially useful for understanding most of the developments. In the new formulation, ensembles are directly described by density matrices, observables are still described by Hermitean operators, and the rules giving the statistical distribution and the mean values of the predicted measurement results are, respectively, expressions. When stated in this manner, the rules of quantum mechanics apply directly not only to pure states but also to mixtures. This is a distinct advantage. In the case of mixtures defined by their density matrices, the new formulation also has another merit. If two proper mixtures are described by the same density matrix, any state vector representing a subensemble of one of these mixtures can be expressed as a linear combination of the state vectors representing the subensembles of the other mixture.
As we move into more advanced properties of quantum mechanics, we need to extend our understanding of matrices from 2×22 \times 22×2 matrices to arbitrary dimension matrices. The properties are quite similar, but there are a number of important ideas that need to be mastered to handle these more general cases. The concepts include eigenvalues and eigenvectors of general matrices, completeness and orthonormality, trace, partial trace, determinant, positive semidefinite matrices, and functions of matrices. We also discuss two other advanced mathematics ideas related to summations and counting in the final sections of the chapter, ending with a motivation for the Born rule.
Evolution of a system, coupled to its environment and influenced by external driving fields, is an old problem that remains of interest. In this paper, we derive an equation of motion for the reduced system density matrix, which is time convolutionless and free of the partial trace with respect to the environment states. This new approach uses an extension of the projection-operator technique, which incorporates an isomorphism between the system's Liouville space and the unit eigenspace of the projection operator induced by the uniform environment density matrix. Numerical application of the present approach is particularly useful in large externally driven systems, as the partial-trace-free equation is given in terms of submatrices significantly smaller than the matrices in the conventional time-convolutionless approaches, which alleviates the computational burden. We also show that all time-convolutionless approaches, conventional or partial-trace-free, are based upon a hidden underlying assumption of time reversibility of the system's evolution. This feature puts significant constraints on applicability of time-convolutionless approaches when employing approximations that yield time irreversibility. Also, we investigate the application of the approach in the description of far-from-equilibrium systems.