Orbital-Free Quasi-Density Functional Theory

Wigner functions are broadly used to probe non-classical effects in the macroscopic world. Here we develop an orbital-free functional framework to compute the 1-body Wigner quasi-probability for both fermionic and bosonic systems. Since the key variable is a quasi-density, this theory is particularly well suited to circumvent the problem of finding the Pauli potential or approximating the kinetic energy in orbital-free density functional theory. As proof of principle, we find that the universal functional for the building block of optical lattices results from a translation, a contraction, and a rotation of the corresponding functional of the 1-body reduced density matrix, indicating a strong connection between these functional theories. Furthermore, we relate the concepts of Wigner negativity and $v$-representability, and find a manifold of ground states with negative Wigner functions.Comment: 7 pages, 6 figure

Quasi-pinning and entanglement in the lithium isoelectronic series

The Pauli exclusion principle gives an upper bound of 1 on the natural occupation numbers. Recently there has been an intriguing amount of theoretical evidence that there is a plethora of additional generalized Pauli restrictions or (in)equalities, of kinematic nature, satisfied by these numbers. Here for the first time a numerical analysis of the nature of such constraints is effected in real atoms. The inequalities are nearly saturated, or quasi-pinned. For rank-six and rank-seven approximations for lithium, the deviation from saturation is smaller than the lowest occupancy number. For a rank-eight approximation we find well-defined families of saturation conditions.Comment: 22 pages, 6 figures, minor changes, references adde

Relating correlation measures: the importance of the energy gap

The concept of correlation is central to all approaches that attempt the description of many-body effects in electronic systems. Multipartite correlation is a quantum information theoretical property that is attributed to quantum states independent of the underlying physics. In quantum chemistry, however, the correlation energy (the energy not seized by the Hartree-Fock ansatz) plays a more prominent role. We show that these two different viewpoints on electron correlation are closely related. The key ingredient turns out to be the energy gap within the symmetry-adapted subspace. We then use a few-site Hubbard model and the stretched H$_2$ to illustrate this connection and to show how the corresponding measures of correlation compare.Comment: 6 pages, 3 figure