We have explained and comprehensively illustrated in Part I that the generalized Pauli constraints suggest a natural extension of the concept of active spaces. In the present Part II, we provide rigorous derivations of the theorems involved therein. This will offer in particular deeper insights into the underlying mathematical structure and will explain why the saturation of generalized Pauli constraints implies a specific simplified structure of the corresponding many-fermion quantum state. Moreover, we extend the results of Part I to non-fermionic multipartite quantum systems, revealing that extremal single-body information has always strong implications for the multipartite quantum state. In that sense, our work also confirms that pinned quantum systems define new physical entities and the presence of pinnings reflect the existence of (possibly hidden) ground state symmetries.
The concept of active spaces simplifies the description of interacting quantum many-body systems by restricting to a neighbourhood of active orbitals around the Fermi level. The respective wavefunction ansatzes which involve all possible electron configurations of active orbitals can be characterized by the saturation of a certain number of Pauli constraints $0 \leq n_i \leq 1$, identifying the occupied core orbitals ($n_i=1$) and the inactive virtual orbitals ($n_j=0$). In Part I, we generalize this crucial concept of active spaces by referring to the generalized Pauli constraints. To be more…
The Pauli exclusion principle is a constraint on the natural occupation numbers of fermionic states. It has been suspected since at least the 1970's, and only proved very recently, that there is a multitude of further constraints on these numbers, generalizing the Pauli principle. Here, we provide the first analytic analysis of the physical relevance of these constraints. We compute the natural occupation numbers for the ground states of a family of interacting fermions in a harmonic potential. Intriguingly, we find that the occupation numbers are almost, but not exactly, pinned to the boundar…
We derive an equation for the time evolution of the natural occupation numbers for fermionic systems with more than two electrons. The evolution of such numbers is connected with the symmetry-adapted generalized Pauli exclusion principle, as well as with the evolution of the natural orbitals and a set of many-body relative phases. We then relate the evolution of these phases to a geometrical and a dynamical term, attached to each one of the Slater determinants appearing in the configuration-interaction expansion of the wave function.
The Pauli exclusion principle as constraint on fermionic occupation numbers is a consequence of the much deeper fermionic exchange statistics. Just recently, it was shown by Klyachko that this antisymmetry of fermionic wave functions leads to further restrictions on natural occupation numbers. These so-called generalized Pauli constraints (GPC) significantly strengthen Pauli's exclusion principle. Our first goal is to develop an understanding of the mathematical concepts behind Klyachko's work, in the context of quantum marginal problems. Afterwards, we explore the physical relevance of GPC an…
The role of the generalized Pauli constraints (GPCs) in higher spatial dimensions and by incorporating spin degrees of freedom is systematically explored for a system of interacting fermions confined by a harmonic trap. Physical relevance of the GPCs is confirmed by analytical means for the ground state in the regime of weak couplings by finding its vector of natural occupation numbers close to the boundary of the allowed region. Such quasipinning is found to become weaker in the intermediate and strong coupling regime. The study of crossovers between different spatial dimensions by detuning t…
Analytical evidence for the physical relevance of generalized Pauli constraints (GPCs) has recently been provided in [PRL 110, 040404]: Natural occupation numbers $\vecλ\equiv (λ_i)$ of the ground state of a model system in the regime of weak couplings $κ$ of three spinless fermions in one spatial dimension were found extremely close, in a distance $D_{min}\sim κ^8$ to the boundary of the allowed region. We provide a self-contained and complete study of this quasipinning phenomenon. In particular, we develop tools for its systematic exploration and quantification. We confirm that quasipinning …
For a quantum system of N identical, harmonically interacting particles in a one-dimensional harmonic trap we calculate for the bosonic and fermionic ground state the corresponding 1-particle reduced density operator $ρ_1$ analytically. In case of bosons $ρ_1$ is a Gibbs state for an effective harmonic oscillator. Hence the natural orbitals are Hermite functions and their occupation numbers obey a Boltzmann distribution. Intriguingly, for fermions with not too large couplings the natural orbitals coincide up to just a very small error with the bosonic ones. In case of strong coupling this stil…
Quantum fermionic computations on occupation numbers proposed in quant-ph/0003137 are studied. It is shown that a control over external field and tunneling would suffice to fulfill all quantum computations without valuable slowdown in the framework of such model when an interaction of diagonal type is fixed and permanent. Substantiation is given through a reduction of some subset of this model to the conventional language of quantum computing and application of the construction from quant-ph/0202030.
The time evolution of occupation number is studied for fermionic or bosonic oscillator linearly fully coupled to several fermionic and bosonic heat baths. The influence of characteristics of thermal reservoirs of different statistics on the non-stationary population probability is analyzed at large times. Applications of the absence of equilibrium in such systems for creating a dynamic (nonstationary) memory storage are discussed.
Fermionic natural occupation numbers (NON) do not only obey Pauli's famous exclusion principle but are even further restricted to a polytope by the generalized Pauli constraints, conditions which follow from the fermionic exchange statistics. Whenever given NON are pinned to the polytope's boundary the corresponding $N$-fermion quantum state $|Ψ_N\rangle$ simplifies due to a selection rule. We show analytically and numerically for the most relevant settings that this rule is stable for NON close to the boundary, if the NON are non-degenerate. In case of degeneracy a modified selection rule is …
Fermionic natural occupation numbers do not only obey Pauli's exclusion principle, but are even further restricted by so-called generalized Pauli constraints. Such restrictions are particularly relevant whenever they are saturated by given natural occupation numbers $\vecλ=(λ_i)$. For few-site Hubbard models we explore the occurrence of this pinning effect. By varying the on-site interaction $U$ for the fermions we find sharp transitions from pinning of $\vecλ$ to the boundary of the allowed region to nonpinning. We analyze the origin of this phenomenon which turns out be either a crossing of …
The question of whether given density operators for subsystems of a multipartite quantum system are compatible to one common total density operator is known as the quantum marginal problem. We briefly review the solution of a subclass of such problems found just recently. In particular, this provides the solution of the $1$-body $N$-representability problem. Its solution, the so-called generalized Pauli constraints, restrict the set of mathematically possible fermionic occupation numbers significantly, and strengthens Pauli's exclusion principle. Moreover, we review the study of a concrete phy…
We calculate the quantum Fisher information for a generic many-body fermionic system in a pure state depending on a parameter. We discuss the situations where the parameter is imprinted in the basis states, in the state coefficients, or both. In the case where the parameter dependence of coefficients results from a Hamiltonian evolution, we derive a particularly simple expression for the quantum Fisher information. We apply our findings to the quantum Hall effect, and evaluate the quantum Fisher information associated with the optimal measurement of the magnetic field for a system in the groun…
The recent direct experimental measurement of quantum entanglement paves the way towards a better understanding of many-body quantum systems and their correlations. Nevertheless, the experimental and theoretical advances had so far been predominantly limited to bosonic systems. Here, we study fermionic systems. Using experimental setups where multiple copies of the same state are prepared, arbitrary order Renyi entanglement entropies and entanglement negativities can be extracted by utilizing spatially-uniform beam splitters and on-site occupation measurement. As an example, we simulate the us…
We show how to measure the order-two Renyi entropy of many-body states of spinful fermionic atoms in an optical lattice in equilibrium and non-equilibrium situations. The proposed scheme relies on the possibility to produce and couple two copies of the state under investigation, and to measure the occupation number in a site- and spin-resolved manner, e.g. with a quantum gas microscope. Such a protocol opens the possibility to measure entanglement and test a number of theoretical predictions, such as area laws and their corrections. As an illustration we discuss the interplay between thermal a…
To extend the classical concept of Markovianity to an open quantum system, different notions of the divisibility of its dynamics have been introduced. Here we analyze this issue by five complementary approaches: equations of motion, real-time diagrammatics, Kraus-operator sums, as well as time-local (TCL) and nonlocal (Nakajima-Zwanzig) quantum master equations. As a case study featuring several types of divisible dynamics, we examine in detail an exactly solvable noninteracting fermionic resonant level coupled arbitrarily strongly to a fermionic bath at arbitrary temperature in the wideband l…
Williamson majorization theory of fermionic non-Gaussianity
Universität zu Köln（科隆大学）；Barcelona Supercomputing Center（巴塞罗那超级计算中心）；Technical University of Munich（慕尼黑工业大学）；Munich Center for Quantum Science and Technology (MCQST)（慕尼黑量子科学与技术中心）
The possible compatibility of density matrices for single-party subsystems is described by linear constraints on their respective spectra. Whenever some of those quantum marginal constraints are saturated, the total quantum state has a specific, simplified structure. We prove that these remarkable global implications of extremal local information are stable, i.e. they hold approximately for spectra close to the boundary of the allowed region. Application of this general result to fermionic quantum systems allows us to characterize natural extensions of the Hartree-Fock ansatz and to quantify t…
Fermionic natural occupation numbers do not only obey Pauli's exclusion principle but are even stronger restricted by so-called generalized Pauli constraints. Whenever given natural occupation numbers lie on the boundary of the allowed region the corresponding $N$-fermion quantum state has a significantly simpler structure. We recall the recently proposed natural extension of the Hartree-Fock ansatz based on this structural simplification. This variational ansatz is tested for the lithium atom. Intriguingly, the underlying mathematical structure yields universal geometrical bounds on the corre…
Measuring the expectation value of the molecular electronic Hamiltonian is one of the challenging parts of the variational quantum eigensolver. A widely used strategy is to express the Hamiltonian as a sum of measurable fragments using fermionic operator algebra. Such fragments have an advantage of conserving molecular symmetries that can be used for error mitigation. The number of measurements required to obtain the Hamiltonian expectation value is proportional to a sum of fragment variances. Here, we introduce a new method for lowering the fragments' variances by exploiting flexibility in th…
The time evolution of occupation number is studied for a bosonic oscillator (with one and two degrees of freedom) linearly fully coupled to fermionic and bosonic heat baths. The absence of equilibrium in this oscillator is discussed as a tool to create a dynamical non-stationary memory storage. The connection between such a system and the well-known nonlinear self-oscillating systems is demonstrated.
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 ran…
We investigate the interplay between unitary dynamics after a quantum quench and localized dissipation in a noninteracting fermionic chain. In particular, we consider the effect of gain and loss processes, for which fermions are added and removed incoherently. We focus on the hydrodynamic limit of large distances from the source of dissipation and of long times, with their ratio being fixed. In this limit, the localized dissipation gives rise to an effective delta potential (dissipative impurity), and the time-evolution of the local correlation functions admits a simple hydrodynamic descriptio…
The University of Hong Kong（香港大学）；HK Institute of Quantum Science & Technology（香港量子科学研究所）；Freie Universität Berlin（柏林自由大学）；Dahlem Center for Complex Quantum Systems, Freie Universität Berlin（柏林自由大学达勒姆复杂量子系统中心）；Helmholtz-Zentrum Berlin für Materialien und Energie（柏林亥姆霍兹材料与能源中心）
Symmetry-driven correlation patterns in one-dimensional periodic fermionic systems: closed-form expressions and exact selection rules for correlation functions, entanglement entropies and mutual information
Dipartimento di Scienze Chimiche, Farmaceutiche ed Agrarie（化学、药学与农业科学系）
An effective two-spin density matrix (TSDM) for a pair of spin-$1/2$ degree of freedom, residing at a distance of $R$ in a spinful Fermi sea, can be obtained from the two-electron density matrix following the framework prescribed in Phys. Rev. A 69, 054305 (2004). We note that the single spin density matrix (SSDM) obtained from this TSDM for generic spin-degenerate systems of free fermions is always pinned to the maximally mixed state $i.e.$ $(1/2) \ \mathbb{I}$, independent of the distance $R$ while the TSDM confirms to the form for the set of maximally entangled mixed state (the so called "X…
In recent years, the reassessment of quantum physical phenomena under the framework of resource theories has triggered the design of novel quantum technologies that take advantage from quantum resources, such as entanglement and quantum coherence. Bearing this in mind, in this work we study the dynamics of quantum resources for two solid-state fermionic quantum devices: (i) a system composed by a pair of Majorana fermions and (ii) another comprising a pair of regular fermions. In both systems, the fermionic species are coupled to a single-level quantum dot. From the interaction of these tripar…
The dependence of the (quasi-)saturation of the generalized Pauli constraints on the pair potential is studied for ground states of few-fermion systems. For this, we consider spinless fermions in one dimension which are harmonically confined and interact by pair potentials of the form $|x_i-x_j|^s$ with $-1 \leq s\leq 5$. We use the Density Matrix Renormalization Group approach and large orbital basis to achieve the convergence on more than ten digits of both the variational energy and the natural occupation numbers. Our results confirm that the conflict between energy minimization and fermion…
Permutationally Invariant Quantum State Tomography for Fermions
University of Electro-Communications（电波大学）；College of Humanities and Sciences, Nihon University（日本大学人文科学部）；RIKEN Center for Quantum Computing (RQC)（理化学研究所量子计算中心）；National Institute of Advanced Industrial Science and Technology (AIST)（产业技术综合研究所）
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities stemming from the generalized Pauli principle, the many-body wave-function can be written explicitly in terms of the natural occupation numbers and natural orbitals. This leads to an expression for the two-particle density matrix and therefore for the correlation energy functional. This functional was then tested for a three-electron Hubbard model where it s…
We analyse the effect of bounding the occupation number of bosonic field modes on the correlations among all the different spatial-temporal regions in a setting in which we have a space-time with a horizon along with an inertial observer. We show that the entanglement between A (inertial observer) and R (uniformly accelerated observer) depends on the bound N, contrary to the fermionic case. Whether or not decoherence increases with N depends on the value of the acceleration a. Concerning the bipartition A-antiR (Alice with an observer in Rindler's region IV), we show that no entanglement is cr…
Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for the fermionic natural occupation numbers $\{n_i\}$. A recent analysis of the pure $N$-representability problem provides a wide set of inequalities for the $\{n_i\}$, leading to constraints on these numbers. This has a strong potential impact on reduced density matrix functional theory as we know it. In this work we continue our study the nature of these inequalities for some atomic and molecular systems. The results indicate that (quasi)saturation of some …
Fixing the number of particles $N$, the quantum canonical ensemble imposes a constraint on the occupation numbers of single-particle states. The constraint particularly hampers the systematic calculation of the partition function and any relevant thermodynamic expectation value for arbitrary $N$ since, unlike the case of the grand-canonical ensemble, traces in the $N$-particle Hilbert space fail to factorize into simple traces over single-particle states. In this paper we introduce a projection operator that enables a constraint-free computation of the partition function and its derived quanti…
