Abstract In reduced density matrix functional theory, approximate total energy expressions in terms of the one‐body reduced density matrix (1RDM) are minimized under the appropriate N‐representability subsidiary conditions. The optimal 1RDM is in general nonidempotent. Measures of nonidempotency are the total charge of weakly occupied states and correlation entropy given in terms of the eigenvalues of the 1RDM. In this work, we calculate these quantities for several systems using different 1RDM functionals and compare with accurate results from a multideterminant method. Our goal is to assess 1RDM functionals with respect to the quality of the obtained 1RDM. © 2012 Wiley Periodicals, Inc.
The ground-state properties of the half-filled Hubbard model are investigated in the framework of lattice density functional theory. The single-particle density matrix ${\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}$ is regarded as the central variable of the many-body problem, where
i and
j refer to the lattice sites and $\ensuremath{\sigma}$ to the spin. The interaction-energy functional $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ is calculated exactly for representative finite periodic systems by performing exact Lanczos diagonalizations. The relationship between $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ and the entropy $S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}]$ of independent fermions with natural-orbital occupations ${\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}$ is analyzed. A simple approximation to the interaction energy of the half-filled Hubbard model is proposed, which takes the form $W=W(S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}])$. Using this functional we derive the ground-state energy, kinetic energy, average number of double occupations, charge distribution, magnetic susceptibility, and field-induced spin polarization in one-, two-, and three-dimensional periodic lattices. The limit of infinite dimensions is also explored. The accuracy of the method is assessed by comparison with available exact numerical or analytical results. Goals, limitations, and possible extensions of the domain of applicability of the functional are discussed.
The influence of correlations of uniform Fermi systems (nuclear matter, electron gas, and liquid
3He) on Shannon's information entropy,
S, is studied.
S is the sum of the information entropies in position and momentum spaces. It is found that, for three different Fermi systems with different particle interactions, the correlated part of
S (Scor) depends on the correlation parameter of the systems or on the discontinuity gap of the momentum distribution through two parameter expressions. The values of the parameters characterize the strength of the correlations. A two parameter expression also holds between
Scor and the mean kinetic energy
(K) of the Fermi system. The study of thermal effects on the uncorrelated electron gas leads to a relation between the thermal part of
S (Sthermal) and the fundamental quantities of temperature, thermodynamical entropy, and the mean kinetic energy. It is found that, in the case of low temperature limit, the expression connecting
Sthermal with
K is the same to the one which connects
Scor with
K. There are only some small differences on the values of the parameters. Thus, regardless of the reason (correlations or thermal) that changes
K,
S takes almost the same value.
Different entropies which can characterize the inseparable quantum correlation in a two-electron entangled artificial atom proposed by Moshinsky are analyzed. The analysis is based on an exact representation for the trace of the
q-order one-body reduced density matrix in terms of the interparticle coupling. The entanglement spectrum of the model system and the possible role of the entropy-maximum concept to practical applications of matrices are discussed as well. The ground-state energy, readily obtained from the Schr\"odinger Hamiltonian, is recalculated within a density-matrix-functional representation for its components.
The influence of correlations of uniform Fermi systems (nuclear matter, electron gas and liquid 3He) on Shannon's information entropy, S, is studied. It is found that, for three different Fermi systems with different particle interactions, the correlated part of S (Soor) depends on the correlation parameter of the systems or on the discontinuity gap of the momentum distribution through two parameter expressions. The values of the parameters characterize the strength of the correlations. A two parameter expression also holds between Scor and the mean kinetic energy (K) of the Fermi system. The study of thermal effects on the uncorrelated electron gas leads to a relation between the thermal part of S (Sthermai) and the fundamental quantities of temperature, thermodynamical entropy and the mean kinetic energy. It is found that, in the case of low temperature limit, the expression connecting Sthermai with Κ is the same to the one which connects Scor with K. Thus, regardless of the reason (correlations or thermal) that changes K, S takes almost the same value.
Abstract Entropic uncertainty and statistical correlation measures, based on survival and cumulative densities, are explored in some representative quantum systems. We illustrate how the cumulative residual entropy in the quantum well system recovers the correct classical behavior for larger quantum numbers while the Shannon entropy does not. Two interacting and noninteracting oscillators are used to examine two‐particle entropies and their related correlation measures. The joint cumulative residual entropy does distinguish between symmetric and antisymmetric wave functions in interacting systems as the interaction is turned on. The joint Shannon entropy does not distinguish between the symmetries even in the presence of interaction. Conversely, the joint Shannon entropy and joint cumulative residual entropy are both unable to distinguish between the symmetries for certain states of the noninteracting oscillators. As measures of statistical correlation, the mutual information and the cross cumulative residual entropy yield similar behaviors as a function of the strength of the interparticle interaction.