Density Matrices and the Atomic Structure Problem.

Mitchel Weissbluth

Michael W. Jack, J. J. Hope

A numerical method of calculating the non-Markovian evolution of a driven atom radiating into a structured continuum is developed. The formal solution for the atomic reduced density matrix is written as a Markovian algorithm by introducing a set of additional, virtual density matrices which follow, to the level of approximation of the algorithm, all the possible trajectories of the photons in the electromagnetic field. The technique is perturbative in the sense that more virtual density matrices are required as the product of the effective memory time and the effective coupling strength becomes larger. The number of density matrices required is given by ${3}^{M}$ where M is the number of time steps per memory time. The technique is applied to the problem of a driven two-level atom radiating close to a photonic band gap and the steady-state correlation function of the atom is calculated.

K. Husimi, Yoshihiro Kitano, Toshiyuki Nishiyama

Alan Coleman, Robert Erdahl, Vedene H. Smith

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.

Jianxin Chen, Zhengfeng Ji, Mary Beth Ruskai +2 more

In [J. Math. Phys. 13, 1608–1621 (1972)], Erdahl10.1063/1.1665885 considered the convex structure of the set of N-representable 2-body reduced density matrices in the case of fermions. Some of these results have a straightforward extension to the m-body setting and to the more general quantum marginal problem. We describe these extensions, but cannot resolve a problem in the proof of Erdahl's claim that every extreme point is exposed in finite dimensions. Nevertheless, we can show that when 2m ⩾ N every extreme point of the set of N-representable m-body reduced density matrices has a unique pre-image in both the symmetric and anti-symmetric setting. Moreover, this extends to the quantum marginal setting for a pair of complementary m-body and (N − m)-body reduced density matrices.

Robert Erdahl, Vadene H. Smith