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arXiv:2203.04843 · Physical Review C

Measures of complexity and entanglement in many-fermion systems

Aurel Bulgac, Matthew Kafker, Ibrahim Abdurrahman

Published Apr 26, 2023• 40 citations
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Abstract

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 ${10}^{500}$. 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.

DOI
10.1103/physrevc.107.044318

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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{10}^{500}10500. The realistic case of the highly nonequilibrium nuclear fission process illustrated here is equivalent to a system of 23.328\ifmmode×\else\texttimes\fi10923.328\ifmmode\times\else\texttimes\fi{}{10}^{9}23.328\ifmmode×\else\texttimes\fi109 interacting quantum spin-1/2 particles, a very large system for the study of quantum entanglement.
For quantum many-body systems with short-range correlations (SRCs), the intimate relationship between their magnitude, the behavior of the single-particle occupation probabilities at momenta larger than the Fermi momentum, and the entanglement entropy is a new qualitative aspect not studied and exploited yet. A large body of recent condensed matter studies indicates that the time evolution of the entanglement entropy describes the nonequilibrium dynamics of isolated and strongly interacting many-body systems, in a manner similar to the Boltzmann entropy, which is strictly defined for dilute and weakly interacting many-body systems. Both theoretical and experimental studies in nuclei and cold atomic gases have shown that the fermion momentum distribution has a generic behavior n(k)=C/k4n(k)=C/{k}^{4}n(k)=C/k4 at momenta larger than the Fermi momentum, due to the presence of SRCs, with approximately 20% of the particles having momenta larger than the Fermi momentum. The presence of the long momentum tails in the presence of SRCs changes the textbook relation between the single-particle kinetic energy and occupation probabilities, ${n}_{\text{mf}}(k)=1/{1+exp\ensuremath{\beta}[\ensuremath{\epsilon}(k)\ensuremath{-}\ensuremath{\mu}]}$ for momenta very different form the Fermi momentum, particularly for dynamics processes. SRCs induced high-momentum tails of the single-particle occupation probabilities increase the entanglement entropy of fermionic systems, which in its turn affects the dynamics of many nuclear reactions, such as heavy-ion collisions and nuclear fission.
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\mathcal{H}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\mathcal{H}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.
The nuclear structure orbital entanglement entropy of short range correlation (SRC) is calculated based on the nuclear scale separation, specifically, the entanglement between the SRC orbitals and the rest of the system. It should be stressed that this is a single nucleon and not a pair entanglement entropy between the proton and neutron. The entanglement arises from the probability for a nucleon to occupy a momentum state above the Fermi momentum. The momentum space of the nucleus separates into two parts such that nucleons can occupy the mean-field part of the wave function, i.e., the Fermi sea (FS) and separately the high-momentum SRC part. The orbital entropy obtained is between these two parts where essentially two momentum subspaces are defined, one containing all the low momentum FS states and the other containing the high-momentum part as a SRC ``orbital'' state. For the calculation of the decoupling of low and high momenta which was established by the similarity normalization group the SRC is employed and viewed as a further orbital which can be multiply occupied. Since the probability of the occupation of a single SRC is given by the nuclear contact a simple general expression of the orbital entanglement entropy for SRC by employing the generalized contact formalism is obtained. This general formula for the SRC orbital entanglement entropy of a nuclear structure in terms of the nuclear contact allows one to obtain the scaling of the entropy in terms of the mass number, AAA. From this formula it is evident that, unlike the entanglement entropy of many quantum systems which scales with the surface area, the orbital entanglement entropy associated with the SRC in large nuclei is linearly dependent on AAA, i.e., it is shown to be extensive.
In Fermionic Molecular Dynamics the occurrence of multifragmentation depends strongly on the intrinsic structure of the many-body state. Slater determinants with narrow single-particle states and a cluster substructure show multifragmentation in heavy-ion collisions while those with broad wave functions, which resemble more a shell-model picture, deexcite by particle emission. Which of the two type of states occurs as the ground state minimum or as a local minimum in the energy depends on the effective interaction. Both may equally well reproduce binding energy and radii of nuclei. This ambiguity led us to reinvestigate the derivation of the effective interaction from realistic nucleon-nucleon potentials by means of a unitary correlation operator which is much more suited for dynamical calculations than the G-matrix or the Jastrow method. First results of mixing many Slater determinants are also presented.
How much information does a fermionic state contain? To address this fundamental question, we define the complexity of a particle-conserving many-fermion state as the entropy of its Fock space probability distribution, minimized over all Fock representations. The complexity characterizes the minimum computational and physical resources required to represent the state and store the information obtained from it by measurements. Alternatively, the complexity can be regarded as a Fock space entanglement measure describing the intrinsic many-particle entanglement in the state. We establish a universal lower bound for the complexity in terms of the single-particle correlation matrix eigenvalues and formulate a finite-size complexity scaling hypothesis. Remarkably, numerical studies on interacting lattice models suggest a general model-independent complexity hierarchy: ground states are exponentially less complex than average excited states, which, in turn, are exponentially less complex than generic states in the Fock space. Our work has fundamental implications on how much information is encoded in fermionic states. Published by the American Physical Society 2024
The presence of pairing correlations within the time-dependent density-functional-theory (TDDFT) extension to superfluid systems is tantamount to the presence of a quantum collision integral in the evolution equations, which leads to an obviously non-Markovian behavior of the single-particle occupation probabilities, unexpected in a traditional quantum extension of kinetic equations. The quantum generalization of the Boltzmann equation, based on a collision integral in terms of phase-space occupation probabilities, is the most used approach to describe nuclear dynamics and which by construction has a Markovian character. By contrast, the extension of TDDFT to superfluid systems has similarities with the Baym and Kadanoff kinetic formalism, which, however, is formulated with much more complicated evolution equations with long-time memory terms and nonlocal interactions. The irreversibility of quantum dynamics is properly characterized using the canonical wave functions/natural orbitals and the associated canonical occupation probabilities, which provide the smallest possible representation of any fermionic many-body wave function. In this basis, one can evaluate the orbital entanglement entropy, which is an excellent measure of the nonequilibrium dynamics of an isolated system. To explore the phenomena of memory effects and irreversibility, we investigate the use of canonical wave functions/natural orbitals in nuclear many-body calculations, assessing their utility for static calculations, dynamics, and symmetry restoration. As the number of single-particle states is generally quite large, it is highly desirable to work in the canonical basis whenever possible, preferably with a cutoff. We show that truncating the number of canonical wave functions can be a valid approach in the case of static calculations, but that such a truncation is not valid for time-dependent calculations, as it leads to the violation of continuity equation, energy conservation, and other observables, as well as an inaccurate representation of the dynamics. Indeed, in order to describe the dynamics of a fissioning system within a TDDFT framework all the canonical states must be included in the calculation. Finally, we demonstrate that the canonical representation provides a very efficient basis for performing symmetry projections.