In the context of many-fermion systems, "correlation" refers to the inadequacy of an independent-particle model. Using "free" states as archetypes of our independent-particle model, we have proposed a measure of correlation that we called "nonfreeness" [Int. J. Quant. Inf. 5, 815 (2007)]. The nonfreeness of a many-fermion state was defined to be its entropy relative to the unique free state with the same 1-matrix. In this article, we prove that the nonfreeness of a state is the minimum of its entropy relative to all free states. We also extend the definition of nonfreeness to many-boson states and discuss a couple of examples.
The "nonfreeness" of a many-fermion state ω is the entropy of ω relative to the free state that has the same 1-particle statistics as ω. The nonfreeness of a pure state is the same as its "particle-hole symmetric correlation entropy", a variant of an established measure of electron correlation. However, nonfreeness is also defined for mixed states, and this allows one to compare the nonfreeness of subsystems to the nonfreeness of the whole. Nonfreeness of a part does not exceed that in the whole; nonfreeness is additive over independent subsystems; and nonfreeness is superadditive over subsystems that are independent on the 1-particle level.
Understanding the structure of quantum correlations in a many-body system is key to its computational treatment. For fermionic systems, correlations can be defined as deviations from Slater determinant states. The link between fermionic correlations and efficient computational physics methods is actively studied but remains ambiguous. We make progress in establishing this connection mathematically. In particular, we find a rigorous classification of states relative to k -fermion correlations, which admits a computational physics interpretation. Correlations are captured by a measure ωk , a function of k -fermion reduced density matrix that we call twisted purity. A condition ωk=0 for a given k puts the state in a class Gk of correlated states. Sets Gk are nested in k , and Slater determinants correspond to k=1 . Classes Gk=O(1) are shown to be physically relevant, as ωk vanishes or nearly vanishes for truncated configuration-interaction states, perturbation series around Slater determinants, and some nonperturbative eigenstates of the 1D Hubbard model. For each k=O(1) , we give an explicit ansatz with a polynomial number of parameters that covers all states in Gk . Potential applications of this ansatz and its connections to the coupled-cluster wavefunction are discussed.
There is no unique and widely accepted definition of the complexity measure (CM) of a many-fermion wave function in the presence of interactions. The simplest many-fermion wave function is a Slater determinant. In shell-model or configuration interaction (CI) and other related methods, the state is represented as a superposition of a large number of Slater determinants, which in the case of CI calculations reaches about 20 billion terms [Johnson, arXiv:1809.07869]. Although in practice this number has been used as a CM for decades, it is ill defined: it is not unique, and it depends on the particular type and the number of single-particle wave functions used to construct the Slater determinants. The canonical wave functions and/or natural orbitals [L\"owdin, Adv. Phys. 5, 1 (1956); L\"owdin and Shull, Phys. Rev. 101, 1730 (1956); Bardeen et al., Phys. Rev. 108, 1175 (1957); N. N. Bogoljubov, Il Nuovo Cimento 7, 794 (1958); Valatin, Il Nuovo Cimento 7, 843 (1958); de Gennes, Superconductivity of Metals and Alloys (CRC Press, Boca Raton, FL, 1999); Ring and Schuck, The Nuclear Many-Body Problem, 1st ed. (Springer-Verlag, Berlin, 2004)] and their corresponding occupation probabilities are intrinsic properties of any many-body wave function, irrespective of the representation, and they provide a unique solution to characterize the CM. The non-negative orbital entanglement entropy, which vanishes for a Slater determinant, provides the simplest CM, while a more complete measure of complexity is the entanglement spectrum. We illustrate these aspects in the case of a complex nonequilibrium time-dependent process, induced nuclear fission described within a real-time density functional theory framework extended to superfluid systems, which can describe simultaneously the long-range and the short-range correlations between fermions. The orbital entanglement entropy of the fissioning nucleus illustrates the localization mechanism of the many-body wave function in Fock and/or Hilbert space. The (minimal) number of Slater determinants required to represent such a complex many-body wave function with a well-defined number of particles in the case presented here is about
10500. The realistic case of the highly nonequilibrium nuclear fission process illustrated here is equivalent to a system of $23.328\ifmmode\times\else\texttimes\fi{}{10}^{9}$ interacting quantum spin-1/2 particles, a very large system for the study of quantum entanglement.
We analyze the problem of quantifying entanglement in pure and mixed states of fermionic systems with a fixed number parity yet not necessarily a fixed particle number. The mode entanglement between one single-particle level and its orthogonal complement is first considered, and an entanglement entropy for such a partition of a particular basis of the single-particle Hilbert space
H is defined. The sum over all single-particle modes of this entropy is introduced as a measure of the total entanglement of the system with respect to the chosen basis and it is shown that its minimum over all bases of
H is a function of the one-body density matrix. Furthermore, we show that if minimization is extended to all bases related through a Bogoliubov transformation, then the entanglement entropy is a function of the generalized one-body density matrix. These results are then used to quantify entanglement in fermion systems with four single-particle levels. For general pure states of such a system a closed expression for the fermionic concurrence is derived, which generalizes the Slater correlation measure defined by J. Schliemann et al. [Phys. Rev. A 64, 022303 (2001)], implying that particle entanglement may be seen as minimum mode entanglement. It is also shown that the entanglement entropy defined before is related to this concurrence by an expression analogous to that in the two-qubit case. For mixed states of this system the convex roof extension of the previous concurrence and entanglement entropy is evaluated analytically, extending the results in previous reference to general states.