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.
Practical measures of electronic decoherence, called distilled purities, that are applicable to many-body systems are introduced. While usual measures of electronic decoherence such as the purity employ the full N-particle density matrix which is generally unavailable, the distilled purities are based on the r-body reduced density matrices (r-RDMs) which are more accessible quantities. The r-body distilled purities are derivative quantities of the previously introduced r-body reduced purities [I. Franco and H. Appel, J. Chem. Phys. 139, 094109 (2013)] that measure the non-idempotency of the r-RDMs. Specifically, the distilled purities exploit the structure of the reduced purities to extract coherences between Slater determinants with integer occupations defined by a given single-particle basis that compose an electronic state. In this way, the distilled purities offer a practical platform to quantify coherences in a given basis that can be used to analyze the quantum dynamics of many-electron systems. Exact expressions for the one-body and two-body distilled purities are presented and the utility of the approach is exemplified via an analysis of the dynamics of oligo-acetylene as described by the Su-Schrieffer-Heeger Hamiltonian. Last, the advantages and limitations of the purity, reduced purity, and distilled purity as measures of electronic coherence are discussed.
Learning compact, interpretable descriptions of quantum many-body states is an important task in quantum science. We study the task of learning the Slater determinant with maximum fidelity to an arbitrary fermionic many-body state, with motivation from both Hartree-Fock methods and agnostic tomography. Given an
n-fermion wavefunction built from
m fermionic modes, we provide classical and quantum algorithms returning a Slater determinant with fidelity within
ε of maximal in time
mpoly(n,1/ε). We prove matching hardness lower bounds, assuming standard complexity conjectures, along some parameter axes. Given access to quantum copies, we prove this can be accomplished with
poly(m,n,1/ε) copies of
ρ. We also show that above a fidelity of
2/3 any stationary point is the unique global maximum while below
2/3 the optimization landscape can have spurious stationary points, and hence
2/3 marks a transition point in the optimization landscape for this problem. We apply the algorithm to the Fermi-Hubbard model, extracting the closest Slater determinant from neural quantum state solutions. Together, our results provide algorithmic tools with provable guarantees in understanding fermionic many-body systems with classical or quantum simulation.
The method of correlated basis functions provides a means of systematically exploiting our intuitive understanding of real physical systems. Here we seek especially to develop a formalism for describing systems of strongly interacting fermions, for example, nuclei and liquid
He3, using a complete set of correlated functions ${\ensuremath{\Psi}}_{\mathrm{m}}=\frac{F{\ensuremath{\Phi}}_{\mathrm{m}}}{{({\ensuremath{\Phi}}_{\mathrm{m}}, {F}^{2}{\ensuremath{\Phi}}_{\mathrm{m}})}^{\frac{1}{2}}}$.
F is taken as a product of two-body factors, $\ensuremath{\Pi}{i<j}^{}[f({r}_{\mathrm{ij}})]$, the
f(rij) embodying at least the correlations arising from strong short-range repulsions; and ${{\ensuremath{\Phi}}_{\mathrm{m}}}$, a set of independent-particle-model functions which might serve as a basis in the absence of highly singular interactions. The matrix elements
Hmn,
Nmn of the Hamiltonian and identity operators with respect to the correlated basis ${{\ensuremath{\Psi}}_{\mathrm{m}}}$ are evaluated by generalization of cluster-expansion techniques developed originally for the calculation of the partition function of a classical imperfect gas and adapted to the quantum-mechanical many-body problem by Iwamoto and Yamada. Contributions to our expansions for the
Hmn are classified according to order of magnitude in the quantity $\ensuremath{\rho}\ensuremath{\omega}$, where $\ensuremath{\omega}=\ensuremath{\int}({f}^{2}(r)\ensuremath{-}1)d\mathrm{r}$ is a "correlation parameter" and $\ensuremath{\rho}$ the average particle density. To the extent that $|\ensuremath{\rho}\ensuremath{\omega}|$ is small, it provides a true expansion parameter. A detailed technical discussion of the cluster expansions is given, with special emphasis on their symmetry properties upon truncation. Although the many-body problem is soluble by simultaneous diagonalization of the matrices (
Hmn) and (
Nmn), it is preferable first to transform to an orthonormal basis of "unperturbed" correlated functions ${{\ensuremath{\Theta}}_{\mathrm{m}}}$ with respect to which the Hamiltonian and identity operators have the matrix representations (
Hmn) and $({N}_{\mathrm{mn}})=({\ensuremath{\delta}}_{\mathrm{mn}})$, and then to attempt the separate diagonalization of (
Hmn). In general, such a transformation is expedited by the L\"owdin procedure carried out to the desired order in $\ensuremath{\rho}\ensuremath{\omega}$. However, a Schmidt orthogonalization scheme might prove more advantageous in specific cases. Field-theoretic techniques (of both perturbative and nonperturbative nature) may be brought to bear in the diagonalization of (
Hmn). The inverse of the unitary transformation which takes the basis ${{\ensuremath{\Phi}}_{\mathrm{m}}}$ into the basis ${{\ensuremath{\Theta}}_{\mathrm{m}}}$, applied to the given singular Hamiltonian, leads---for any
F in the class considered---to a non-singular "effective Hamiltonian." Following this formal cue, we set out to construct explicitly a second-quantized effective Hamiltonian which generates the same matrix elements, to prescribed order in $\ensuremath{\rho}\ensuremath{\omega}$, when operating between independent-particle kets of the model occupation-number representation, as does the given Hamiltonian in the configuration-space representation, between the corresponding correlated functions of the L\"owdin basis. The quasiparticles described by this effective Hamiltonian interact via well-behaved two-body, three-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{},
Q-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{} potentials, in contrast to the highly singular two-body interactions of the real particles. For small $|\ensuremath{\rho}\ensuremath{\omega}|$, the effective two-body forces predominate. An avenue to deeper understanding of the applicability of the nuclear-shell model and the dressed-quasiparticle theory of liquid
He3 has been opened. This article treats only the formalism for a uniform extended medium. Numerical calculations, as well as the extension of the method to finite systems, will follow.
We analyze fermionic entanglement and correlation measures in the ground and the low temperature thermal state of the water molecule as a function of the internuclear distance in the context of the full configuration interaction approach. The aim is to obtain a general entanglement based characterization of the electronic eigenstates. We consider first the spin-up - spin-down partition and the associated Schmidt decomposition, examining the total up-down entanglement of the electronic wave function. We then consider the one- and two-body entanglement derived from the one- and two-body reduced density matrices (DMs), which measure both the deviation of the state from a Slater Determinant (SD) as well as the up-down correlation at the two-body level. All blocks of these DMs are examined. We also introduce and analyze new measures like the up-down two-body mutual information and two types of two-body negativities, the latter measuring the "inner" entanglement of the reduced two-body DMs, i.e., their deviation from a convex mixture of SDs. Finally, the dissociation limit is also analyzed, considering both the exact ground state (GS) as well as the thermal state in the zero temperature limit, representing the projector onto the "GS band" of almost degenerate lowest lying eigenstates.
Fermionic Hamiltonians play a critical role in quantum chemistry, one of the most promising use cases for near-term quantum computers. However, since encoding nonlocal fermionic statistics using conventional qubits results in significant computational overhead, fermionic quantum hardware, such as fermion atom arrays, were proposed as a more efficient platform. In this context, we here study the many-body entanglement structure of fermionic
N-particle states by concentrating on
M-body reduced density matrices (DMs) across various bipartitions in Fock space. The von Neumann entropy of the reduced DM is a basis independent entanglement measure which generalizes the traditional quantum chemistry concept of the one-particle DM entanglement, which characterizes how a single fermion is entangled with the rest. We carefully examine the upper bounds on the
M-body entanglement, which are analogous to the volume law of conventional entanglement measures. To this end, we establish a connection between
M-body reduced DM and the mathematical structure of hypergraphs. Specifically, we show that a special class of hypergraphs, known as
t-designs, corresponds to maximally entangled fermionic states. We also explore fermionic many-body entanglement in random states. We semianalytically demonstrate that the distribution of reduced DMs associated with random fermionic states corresponds to the trace-fixed Wishart-Laguerre random matrix ensemble. In the limit of large single-particle dimension
D and a non-zero filling fraction, random states asymptotically become absolutely maximally entangled. We also analyze many-body entanglement in interacting fermionic systems by using the
M-body DM. We demonstrate that if a particle number conserving fermionic Hamiltonian contains only up to
M-body interaction terms, then its
N-particle ground state cannot be maximally
M-body entangled. As a key step in the proof, we show that the energy expectation value of a maximally
M-body mixed state is equal to the spectral mean of the Hamiltonian on the corresponding
N-particle subspace. We further demonstrate that the many-body entanglement structure of a ground state can place quantitative constraint on the interaction strength of its parent Hamiltonian. We illustrate the theorem and its implications in Hubbard and extended SYK models. Going beyond ground states, we analyze entanglement generation under unitary dynamics from Slater-determinant initial states in these models. We determine early-time growth and estimate entanglement saturation times. Finally, we derive explicit symmetry-refined saturation upper bounds for
M-body entanglement in the presence of an Abelian symmetry.