Many-body Wave Function Research Articles

Simplicity of mean-field theories in neural quantum states

The utilization of artificial neural networks to represent quantum many-body wave functions has garnered significant attention, with enormous recent progress for both ground states and nonequilibrium dynamics. However, quantifying state complexity within this neural quantum states framework remains elusive. In this study, we address this key open question from a complementary point of view: Which states are simple to represent with neural quantum states? Concretely, we show on a general level that ground states of mean-field theories with permutation symmetry require only a limited number of independent neural network parameters. We analytically establish that, in the thermodynamic limit, convergence to the ground state of the fully connected transverse-field Ising model (TFIM), the mean-field Ising model, can be achieved with just one single parameter. Expanding our analysis, we explore the behavior of the one-parameter ansatz under breaking of the permutation symmetry. For that purpose, we consider the TFIM with tunable long-range interactions, characterized by an interaction exponent α. We show analytically that the one-parameter ansatz for the neural quantum state still accurately captures the ground state for a whole range of values for 0≤α≤1, implying a mean-field description of the model in this regime. Published by the American Physical Society 2024

Efficient calculation of unbiased atomic forces in ab initio variational Monte Carlo

quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wave functions. However, one of the major drawbacks that still hinders widespread QMC applications is the lack of an affordable scheme to compute unbiased atomic forces. In this study, we propose an efficient method to obtain unbiased atomic forces and pressures in the variational Monte Carlo (VMC) framework with the Jastrow-correlated Slater determinant ansatz or the Jastrow antisymmetrized geminal power ansatz, exploiting the gauge-invariant and locality properties of their geminal representation. We demonstrate the effectiveness of our method for H2 and Cl2 molecules and for the cubic boron nitride crystal. Our framework has a better algorithmic scaling with the system size than the traditional finite-difference method and, in practical applications, is as efficient as single-point VMC calculations. Thus, it paves the way to study dynamical properties of materials, such as phonons, and is beneficial for pursuing more reliable machine-learning interatomic potentials based on unbiased VMC forces. Published by the American Physical Society 2024

Fast Emulation of Fermionic Circuits with Matrix Product States.

We describe a matrix product state (MPS) extension for the Fermionic Quantum Emulator (FQE) software library. We discuss the theory behind symmetry-adapted MPSs for approximating many-body wave functions of spin-1/2 Fermions, and we present an open-source, MPS-enabled implementation of the FQE interface (MPS-FQE). The software uses the open-source pyblock3 and block2 libraries for most elementary tensor operations, and it can largely be used as a drop-in replacement for FQE that allows for more efficient but approximate emulation of larger Fermionic circuits. Finally, we show several applications relevant to both near-term and fault-tolerant quantum algorithms where approximate emulation of larger systems is expected to be useful: characterization of state preparation strategies for quantum phase estimation, the testing of different variational quantum eigensolver ansätze, the numerical evaluation of Trotter errors, and the simulation of general quantum dynamics problems. In all these examples, approximate emulation with MPS-FQE allows us to treat systems that are significantly larger than those accessible with a full statevector emulator.

Parent Hamiltonian Reconstruction via Inverse Quantum Annealing.

Finding a local Hamiltonian H[over ^] that has a given many-body wave function |ψ⟩ as its ground state, i.e., a parent Hamiltonian, is a challenge of fundamental importance in quantum technologies. Here we introduce a numerical method, inspired by quantum annealing, that efficiently performs this task through an artificial inverse dynamics: a slow deformation of the states |ψ(λ(t))⟩, starting from a simple state |ψ_{0}⟩ with a known H[over ^]_{0}, generates an adiabatic evolution of the corresponding Hamiltonian. We name this approach inverse quantum annealing. The method, implemented through a projection onto a set of local operators, only requires the knowledge of local expectation values, and, for long annealing times, leads to an approximate parent Hamiltonian whose degree of locality depends on the correlations built up by the states |ψ(λ)⟩. We illustrate the method on two paradigmatic models: the Kitaev fermionic chain and a quantum Ising chain in longitudinal and transverse fields.

High-resolution momentum distributions from low-resolution wave functions

Nucleon momentum distributions calculated with a common one-body operator vary with the resolution scale (and scheme) of the Hamiltonian used. For high-resolution potentials such as Argonne v18 (AV18) there is a high-momentum tail, reflecting short-range correlations in the nuclear wave function, which is reduced or absent for softer, lower-resolution interactions. We explore if the similarity renormalization group (SRG) can be used to quantitatively reproduce the high-resolution distributions from variational Monte Carlo at all momenta using SRG-evolved operators and empirically fit single-particle orbitals rather than a full RG evolution of many-body wave functions. The goal of this approach is to enable calculations of high-resolution distributions for a wider range of nuclei as well as for other interactions, and provides connections to phenomenological analyses of experiments.

The Gauge Picture of Quantum Dynamics

Although local Hamiltonians exhibit local time dynamics, this locality is not explicit in the Schrödinger picture in the sense that the wavefunction amplitudes do not obey a local equation of motion. We show that geometric locality can be achieved explicitly in the equations of motion by "gauging" the global unitary invariance of quantum mechanics into a local gauge invariance. That is, expectation values ⟨ψ|A|ψ⟩ are invariant under a global unitary transformation acting on the wavefunction |ψ⟩→U|ψ⟩ and operators A→UAU†, and we show that it is possible to gauge this global invariance into a local gauge invariance. To do this, we replace the wavefunction with a collection of local wavefunctions |ψJ⟩, one for each patch of space J. The collection of spatial patches is chosen to cover the space; e.g. we could choose the patches to be single qubits or nearest-neighbor sites on a lattice. Local wavefunctions associated with neighboring pairs of spatial patches I and J are related to each other by dynamical unitary transformations UIJ. The local wavefunctions are local in the sense that their dynamics are local. That is, the equations of motion for the local wavefunctions |ψJ⟩ and connections UIJ are explicitly local in space and only depend on nearby Hamiltonian terms. (The local wavefunctions are many-body wavefunctions and have the same Hilbert space dimension as the usual wavefunction.) We call this picture of quantum dynamics the gauge picture since it exhibits a local gauge invariance. The local dynamics of a single spatial patch is related to the interaction picture, where the interaction Hamiltonian consists of only nearby Hamiltonian terms. We can also generalize the explicit locality to include locality in local charge and energy densities.

Mesoscopic fluctuations in entanglement dynamics

Understanding fluctuation phenomena plays a dominant role in the development of many-body physics. The time evolution of entanglement is essential to a broad range of subjects in many-body physics, ranging from exotic quantum matter to quantum thermalization. Stemming from various dynamical processes of information, fluctuations in entanglement evolution differ conceptually from out-of-equilibrium fluctuations of traditional physical quantities. Their studies remain elusive. Here we uncover an emergent random structure in the evolution of the many-body wavefunction in two classes of integrable—either interacting or noninteracting—lattice models. It gives rise to out-of-equilibrium entanglement fluctuations which fall into the paradigm of mesoscopic fluctuations of wave interference origin. Specifically, the entanglement entropy variance obeys a universal scaling law in each class, and the full distribution displays a sub-Gaussian upper and a sub-Gamma lower tail. These statistics are independent of both the system’s microscopic details and the choice of entanglement probes, and broaden the class of mesoscopic universalities. They have practical implications for controlling entanglement in mesoscopic devices.

Transfer learning from Hermitian to non-Hermitian quantum many-body physics

Identifying phase boundaries of interacting systems is one of the key steps to understanding quantum many-body models. The development of various numerical and analytical methods has allowed exploring the phase diagrams of many Hermitian interacting systems. However, numerical challenges and scarcity of analytical solutions hinder obtaining phase boundaries in non-Hermitian many-body models. Recent machine learning methods have emerged as a potential strategy to learn phase boundaries from various observables without having access to the full many-body wavefunction. Here, we show that a machine learning methodology trained solely on Hermitian correlation functions allows identifying phase boundaries of non-Hermitian interacting models. These results demonstrate that Hermitian machine learning algorithms can be redeployed to non-Hermitian models without requiring further training to reveal non-Hermitian phase diagrams. Our findings establish transfer learning as a versatile strategy to leverage Hermitian physics to machine learning non-Hermitian phenomena.

Toward a New Theory of the Fractional Quantum Hall Effect

The fractional quantum Hall effect was experimentally discovered in 1982. It was observed that the Hall conductivity σyx of a two-dimensional electron system is quantized, σyx=e2/3h, in the vicinity of the Landau level filling factor ν=1/3. In 1983, Laughlin proposed a trial many-body wave function, which he claimed described a “new state of matter”—a homogeneous incompressible liquid with fractionally charged quasiparticles. Here, I develop an exact diagonalization theory that allows one to calculate the energy and other physical properties of the ground and excited states of a system of N two-dimensional Coulomb interacting electrons in a strong magnetic field. I analyze the energies, electron densities, and other physical properties of the systems with N≤7 electrons continuously as a function of magnetic field in the range 1/4≲ν<1. The results show that both the ground and excited states of the system resemble a sliding Wigner crystal whose parameters are influenced by the magnetic field. Energy gaps in the many-particle spectra appear and disappear as the magnetic field changes. I also calculate the physical properties of the ν=1/3 Laughlin state for N≤8 and compare the results with the exact ones. This comparison, as well as an analysis of some other statements published in the literature, show that the Laughlin state and its fractionally charged excitations do not describe the physical reality, neither at small N nor in the thermodynamic limit. The results obtained shed new light on the nature of the ground and excited states in the fractional quantum Hall effect.

Permutation symmetry in spin-adapted many-body wave functions.

In the domain of exchange-coupled polynuclear transition-metal (PNTM) clusters, local emergent symmetries exist which can be exploited to greatly increase the sparsity of the configuration interaction (CI) eigensolutions of such systems. Sparsity of the CI secular problem is revealed by exploring the site permutation space within spin-adapted many-body bases, and highly compressed wave functions may arise by finding optimal site orderings. However, the factorial cost of searching through the permutation space remains a bottleneck for clusters with a large number of metal centers. In this work, we explore ways to reduce the factorial scaling, by combining permutation and point group symmetry arguments, and using commutation relations between cumulative partial spin and the Hamiltonian operators, . Certain site orderings lead to commuting operators, from which more sparse wave functions arise. Two graphical strategies will be discussed, one to rapidly evaluate the commutators of interest, and one in the form of a tree search algorithm to predict how many and which distinct site permutations are to be analyzed, eliminating redundancies in the permutation space. Particularly interesting is the case of the singlet spin states for which an additional reversal symmetry can be utilized to further reduce the number of distinct site permutations.

Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions.

We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The inferred states are represented as variationally optimal linear combinations of the training states transferred between the many-body bases of different nuclear geometries. We show that analytic multi-state forces and nonadiabatic couplings from the model enable application to nonadiabatic molecular dynamics, developing an active learning scheme to ensure a compact and systematically improvable training set. This culminates in application to the nonadiabatic molecular dynamics of a photoexcited 28-atom hydrogen chain, with surprising complexity in the resulting nuclear motion. With just 22 DMRG calculations of training states from the low-energy correlated electronic structure at different geometries, we infer the multi-state energies, forces and nonadiabatic coupling vectors at 12 000 geometries with provable convergence to high accuracy along an ensemble of molecular trajectories, which would not be feasible with a brute force approach. This opens up a route to bridge the timescales between accurate single-point correlated electronic structure methods and timescales of relevance for photo-induced molecular dynamics.

Reversible superconducting-normal phase transition in a magnetic field: The energy-momentum balance including the velocity field of the Berry connection from many-body wave functions

The velocity field composed of the Berry connection from many-body wave functions and electromagnetic vector potential explains the energy-momentum balance during the reversible superconducting-normal phase transition in the presence of an externally applied magnetic field. In this formalism, forces acting on electrons are the Lorentz force and force expressed as the gradient of the kinetic energy. In the stationary situation, they balance; however, an infinitesimal imbalance of them causes a phase boundary shift. In order to explain the energy balance during this phase boundary shift, the electromotive force of the Faraday’s magnetic induction type is considered for the Berry connection. This theory assumes that supercurrent exists as a collection of stable quantized loop currents, and the transition from the superconducting to normal phase is due to the loss of their stabilizations through the thermal fluctuation of the winding numbers of the loop currents. We argue that an abrupt change of loop current states with integral quantum numbers should be treated as a quantum transition; then, the direct conversion of the quantized loop currents to the magnetic field occurs; consequently, the Joule heat generation does not occur during the phase transition.

Neglected U(1) phase in the Schrödinger representation of quantum mechanics and particle number conserving formalisms for superconductivity

Superconductivity is reformulated as a phenomenon in which a stable velocity field is created by a U(1) phase neglected by Dirac in the Schrödinger representation of quantum mechanics. The neglected phase gives rise to a U(1) gauge field expressed as the Berry connection from many-body wave functions. The inclusion of this gauge field transforms the standard particle-number non-conserving formalism of superconductivity to a particle-number conserving one with many results of the former unaltered. In other words, the new formalism indicates that the current standard one is an approximation that effectively takes into account this neglected U(1) gauge field by employing the particle-number non-conserving formalism. Since the standard and new formalisms are physically different, conflicting results are predicted in some cases. We reexamine the Josephson relation and show that a capacitance contribution of the Josephson junction to the U(1) phase is missing in the standard formalism, and inclusion of it indicates that the standard theory actually does not agree with the experiment while the new one does. It is also shown that the dissipative quantum phase transition in Josephson junctions predicted in the standard theory does not exist in the new one in accordance with a recent experiment (Murani et al 2020 Phys. Rev. X 10 021003).

Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay.

States with core- or inner-shell vacancies, which are commonly created by absorption of high-energy photons, can decay by a two-electron process in which one electron fills the core hole and the second one is ejected. These processes accompany many X-ray spectroscopies. Depending on the nature of the initial core- or inner-shell-hole state and the decay valence-hole state, these processes are called Auger decay, intermolecular Coulomb decay, or electron-transfer-mediated decay. To connect many-body wave functions of the initial and final states with the molecular orbital picture of the decay, we introduce the concept of natural Auger orbitals (NAOs). NAOs are obtained by a two-step singular value decomposition of the two-body Dyson orbitals, reduced quantities that enter the expression of the decay rate in the Feshbach-Fano treatment. NAOs afford chemical insight and interpretation of the high-level ab initio calculations of Auger decay and related two-electron relaxation processes.

Quantum textures of the many-body wavefunctions in magic-angle graphene.

Interactions among electrons create novel many-body quantum phases of matter with wavefunctions that reflect electronic correlation effects, broken symmetries and collective excitations. Many quantum phases have been discovered in magic-angle twisted bilayer graphene (MATBG), including correlatedinsulating1, unconventional superconducting2-5 and magnetic topological6-9 phases. The lack of microscopic information10,11 of possible broken symmetries has hampered our understanding of these phases12-17. Here we use high-resolution scanning tunnelling microscopy to study the wavefunctions of the correlated phases in MATBG. The squares of the wavefunctions of gapped phases, including those of the correlatedinsulating, pseudogap and superconducting phases, show distinct broken-symmetry patterns with a √3 × √3 super-periodicity on the graphene atomic lattice that has a complex spatial dependence on the moiré scale. We introduce a symmetry-based analysis using a set of complex-valued local order parameters, which show intricate textures that distinguish the various correlated phases. We compare the observed quantum textures of the correlated insulators at fillings of ±2 electrons per moiré unit cell to those expected for proposed theoretical ground states. In typical MATBG devices, these textures closely match those of the proposed incommensurate Kekulé spiral order15, whereas in ultralow-strain samples, our data have local symmetries like those of a time-reversal symmetric intervalley coherent phase12. Moreover, the superconducting state of MATBG shows strong signatures of intervalley coherence, only distinguishable from those of the insulator with our phase-sensitive measurements.

Quantum Circuit Matrix Product State Ansatz for Large-Scale Simulations of Molecules.

As demonstrated in the density matrix renormalization group (DMRG) method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising way to solve electronic structure problems. The expressibility of an MPS is determined by the size of the matrices or, in other words, the bond dimension, which unfortunately may be required to be very large in quantum chemistry simulations. In this study, we propose to calculate the ground state energies of molecular systems by variationally optimizing quantum circuit MPS (QCMPS) with a relatively small number of qubits. It is demonstrated that with carefully chosen circuit structure and orbital localization scheme, QCMPS can reach a similar accuracy as that achieved in DMRG with an exponentially large bond dimension. QCMPS simulation of a linear hydrogen molecular chain with 50 orbitals can reach the chemical accuracy using only 6 qubits at a moderate circuit depth. These results suggest that QCMPS is a promising wave function ansatz in the variational quantum eigensolver algorithm for molecular systems.

Quench dynamics of anyon Tonks–Girardeau gases

In this paper, we investigate the quench dynamics of strongly interacting anyons triggered by the quench of harmonic trap frequency. The exact time-dependent many-body wavefunction is obtained by combing anyon-fermion mapping method with the time-dependent single-particle wavefunction. The density profiles, momentum distribution, and the reduced one-body density matrix are evaluated for different statistical parameters. It is shown that the evolution behaviours dependent on statistical parameter are displayed in the momentum distribution and the reduced one-body density matrix rather than in the density profiles in real space. As the harmonic trap is turned off suddenly, the momentum distributions exhibit the symmetric fermion-like behaviour in the long-time evolution. As the trap frequency is quenched, the momentum distribution exhibits an asymmetry breath mode during the evolution. The reduced one-body density matrix shows the dynamical symmetry broken and reproduced behaviour.

Non-Abelian braiding of graph vertices in a superconducting processor

Indistinguishability of particles is a fundamental principle of quantum mechanics1. For all elementary and quasiparticles observed to date—including fermions, bosons and Abelian anyons—this principle guarantees that the braiding of identical particles leaves the system unchanged2,3. However, in two spatial dimensions, an intriguing possibility exists: braiding of non-Abelian anyons causes rotations in a space of topologically degenerate wavefunctions4–8. Hence, it can change the observables of the system without violating the principle of indistinguishability. Despite the well-developed mathematical description of non-Abelian anyons and numerous theoretical proposals9–22, the experimental observation of their exchange statistics has remained elusive for decades. Controllable many-body quantum states generated on quantum processors offer another path for exploring these fundamental phenomena. Whereas efforts on conventional solid-state platforms typically involve Hamiltonian dynamics of quasiparticles, superconducting quantum processors allow for directly manipulating the many-body wavefunction by means of unitary gates. Building on predictions that stabilizer codes can host projective non-Abelian Ising anyons9,10, we implement a generalized stabilizer code and unitary protocol23 to create and braid them. This allows us to experimentally verify the fusion rules of the anyons and braid them to realize their statistics. We then study the prospect of using the anyons for quantum computation and use braiding to create an entangled state of anyons encoding three logical qubits. Our work provides new insights about non-Abelian braiding and, through the future inclusion of error correction to achieve topological protection, could open a path towards fault-tolerant quantum computing.

Measures of complexity and entanglement in many-fermion systems

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 case of CI calculations reaches about 20 billion terms. 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/natural orbitals 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 non-equilibrium 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.

Supercurrent and electromotive force generations by the Berry connection from many-body wave functions

The velocity field composed of the electromagnetic field vector potential and the Berry connection from many-body wave functions explains supercurrent generation, Faraday’s law for the electromotive force (EMF) generation, and other EMF generations whose origins are not electromagnetism. An example calculation for the EMF from the Berry connection is performed using a model for the cuprate superconductivity.