TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

Nakano K., Kohulák O., Raghav A., Casula M., TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput calculations combined with TurboRVB [Nakano et al. J. Phys. Chem. 152, 204121 (2020)]. This paper provides an overview of the TurboGenius package and showcases several results obtained in a high-throughput mode. For the purpose of performing high-throughput calculations with TurboGenius, we implemented another open-source Python package, TurboWorkflows, that enables one to construct simple workflows using TurboGenius. We demonstrate its effectiveness by performing (1) validations of density functional theory (DFT) and QMC drivers as implemented in the TurboRVB package and (2) benchmarks of Diffusion Monte Carlo (DMC) calculations for several datasets. For (1), we checked inter-package consistencies between TurboRVB and other established quantum chemistry packages. By doing so, we confirmed that DFT energies obtained by PySCF are consistent with those obtained by TurboRVB within the local density approximation (LDA) and that Hartree-Fock (HF) energies obtained by PySCF and Quantum Package are consistent with variational Monte Carlo energies obtained by TurboRVB with the HF wavefunctions. These validation tests constitute a further reliability check of the TurboRVB package. For (2), we benchmarked the atomization energies of the Gaussian-2 set, the binding energies of the S22, A24, and SCAI sets, and the equilibrium lattice parameters of 12 cubic crystals using DMC calculations. We found that, for all compounds analyzed here, the DMC calculations with the LDA nodal surface give satisfactory results, i.e., consistent either with high-level computational or with experimental reference values.

Large Deviations beyond the Kibble-Zurek Mechanism

Balducci F., Beau M., Yang J., The Kibble-Zurek mechanism (KZM) predicts that the average number of topological defects generated upon crossing a continuous or quantum phase transition obeys a universal scaling law with the quench time. Fluctuations in the defect number near equilibrium are approximately of Gaussian form, in agreement with the central limit theorem. Using large deviations theory, we characterize the universality of fluctuations beyond the KZM and report the exact form of the rate function in the transverse-field quantum Ising model. In addition, we characterize the scaling of large deviations in an arbitrary continuous phase transition, building on recent evidence establishing the universality of the defect number distribution.

Publisher Correction: Classical analogue to driven quantum bits based on macroscopic pendula (Scientific Reports, (2023), 13, 1, (18386), 10.1038/s41598-023-45118-y)

Lorenz H., Kohler S., Parafilo A., Correction to: Scientific Reports, published online 26 October 2023 The original version of this Article contained errors in Figure 2 where the gray data curves were incorrectly captured in panels (a) and (b). The original Figure 2 and accompanying legend appear below. (Figure presented.) Near resonance Rabi oscillations between the two pendula with mean frequency (Formula presented.) mHz, frequency difference (Formula presented.) mHz and modulation frequency (Formula presented.) mHz. At (Formula presented.) pendulum 1 was deflected at maximally attracting lower and no upper magnets. Individual oscillations are not visible owing to the time axis covering 45 minutes. (a, b) Deflections (Formula presented.) and (Formula presented.) of the two pendula for the pivot distances (Formula presented.) mm and (Formula presented.) mm resulting in Rabi frequencies of (Formula presented.) mHz versus (Formula presented.) mHz. (c, d) Effective frequency (Formula presented.) and visibility (Formula presented.) of the Rabi oscillations for (Formula presented.) mm. The solid lines represent model predictions. The original Article has been corrected.

Classical analogue to driven quantum bits based on macroscopic pendula

Lorenz H., Kohler S., Parafilo A., Quantum mechanics increasingly penetrates modern technologies but, due to its non-deterministic nature seemingly contradicting our classical everyday world, our comprehension often stays elusive. Arguing along the correspondence principle, classical mechanics is often seen as a theory for large systems where quantum coherence is completely averaged out. Surprisingly, it is still possible to reconstruct the coherent dynamics of a quantum bit (qubit) by using a classical model system. This classical-to-quantum analogue is based on wave mechanics, which applies to both, the classical and the quantum world. In this spirit we investigate the dynamics of macroscopic physical pendula with a modulated coupling. As a proof of principle, we demonstrate full control of our one-to-one analogue to a qubit by realizing Rabi oscillations, Landau-Zener transitions and Landau-Zener-Stückelberg-Majorana interferometry. Our classical qubit demonstrator can help comprehending and developing useful quantum technologies.

Experimental signature of initial quantum coherence on entropy production

Hernández-Gómez S., Gherardini S., Belenchia A., We report on the experimental quantification of the contribution to non-equilibrium entropy production stemming from the quantum coherence content in the initial state of a qubit exposed to both coherent driving and dissipation. Our experimental demonstration builds on the exquisite experimental control of the spin state of a nitrogen-vacancy defect in diamond and is underpinned, theoretically, by the formulation of a generalized fluctuation theorem designed to track the effects of quantum coherence. Our results provide significant evidence of the possibility to pinpoint the genuinely quantum mechanical contributions to the thermodynamics of non-equilibrium quantum processes in an open quantum systems scenario.

Entanglement asymmetry as a probe of symmetry breaking

Ares F., Murciano S., Symmetry and symmetry breaking are two pillars of modern quantum physics. Still, quantifying how much a symmetry is broken is an issue that has received little attention. In extended quantum systems, this problem is intrinsically bound to the subsystem of interest. Hence, in this work, we borrow methods from the theory of entanglement in many-body quantum systems to introduce a subsystem measure of symmetry breaking that we dub entanglement asymmetry. As a prototypical illustration, we study the entanglement asymmetry in a quantum quench of a spin chain in which an initially broken global U(1) symmetry is restored dynamically. We adapt the quasiparticle picture for entanglement evolution to the analytic determination of the entanglement asymmetry. We find, expectedly, that larger is the subsystem, slower is the restoration, but also the counterintuitive result that more the symmetry is initially broken, faster it is restored, a sort of quantum Mpemba effect, a phenomenon that we show to occur in a large variety of systems.

Halide Perovskite Artificial Solids as a New Platform to Simulate Collective Phenomena in Doped Mott Insulators

Milloch A., Filippi U., Franceschini P., Galvani M., Mor S., Pagliara S., Ferrini G., Banfi F., The development of quantum simulators, artificial platforms where the predictions of many-body theories of correlated quantum materials can be tested in a controllable and tunable way, is one of the main challenges of condensed matter physics. Here we introduce artificial lattices made of lead halide perovskite nanocubes as a new platform to simulate and investigate the physics of correlated quantum materials. We demonstrate that optical injection of quantum confined excitons in this system realizes the two main features that ubiquitously pervade the phase diagram of many quantum materials: collective phenomena, in which long-range orders emerge from incoherent fluctuations, and the excitonic Mott transition, which has one-to-one correspondence with the insulator-to-metal transition described by the repulsive Hubbard model in a magnetic field. Our results demonstrate that time-resolved experiments provide a quantum simulator that is able to span a parameter range relevant for a broad class of phenomena, such as superconductivity and charge-density waves.

Collective Excitations of a Strongly Correlated Nonequilibrium Photon Fluid across the Insulator-Superfluid Phase Transition

Caleffi F., We develop a Gutzwiller theory for the nonequilibrium steady states of a strongly interacting photon fluid driven by a non-Markovian incoherent pump. In particular, we explore the collective modes of the system across the out-of-equilibrium insulator-superfluid transition of the system, characterizing the diffusive Goldstone mode in the superfluid phase and the excitation of particles and holes in the insulating one. Observable features in the pump-and-probe optical response of the system are highlighted. Our predictions are experimentally accessible to state-of-the-art circuit-QED devices and open the way for the study of novel driven-dissipative many-body scenarios with no counterparts at equilibrium.

Nonstabilizerness via Perfect Pauli Sampling of Matrix Product States

Lami G., We introduce a novel approach to evaluate the nonstabilizerness of an N-qubits matrix product state (MPS) with bond dimension χ. In particular, we consider the recently introduced stabilizer Rényi entropies (SREs). We show that the exponentially hard evaluation of the SREs can be achieved by means of a simple perfect sampling of the many-body wave function over the Pauli string configurations. The sampling is achieved with a novel MPS technique, which enables us to compute each sample in an efficient way with a computational cost O(Nχ3). We benchmark our method over randomly generated magic states, as well as in the ground-state of the quantum Ising chain. Exploiting the extremely favorable scaling, we easily have access to the nonequilibrium dynamics of the SREs after a quantum quench.

Symmetry-resolved entanglement in fermionic systems with dissipation

Murciano S., We investigate symmetry-resolved entanglement in out-of-equilibrium fermionic systems subject to gain and loss dissipation, which preserves the block-diagonal structure of the reduced density matrix. We derive a hydrodynamic description of the dynamics of several entanglement-related quantities, such as the symmetry-resolved von Neumann entropy and the charge-imbalance-resolved fermionic negativity. We show that all these quantities admit a hydrodynamic description in terms of entangled quasiparticles. While the entropy is dominated by dissipative processes, the resolved negativity is sensitive to the presence of entangled quasiparticles, and it shows the typical ‘rise and fall’ dynamics. Our results hold in the weak-dissipative hydrodynamic limit of large intervals, long times and weak dissipation rates.

Multipartite entanglement in the measurement-induced phase transition of the quantum Ising chain

Paviglianiti A., External monitoring of quantum many-body systems can give rise to a measurement-induced phase transition characterized by a change in behavior of the entanglement entropy from an area law to an unbounded growth. In this paper, we show that this transition extends beyond bipartite correlations to multipartite entanglement. Using the quantum Fisher information, we investigate the entanglement dynamics of a continuously monitored quantum Ising chain. Multipartite entanglement exhibits the same phase boundaries observed for the entropy in the postselected no-click trajectory. Instead, quantum jumps give rise to a more complex behavior that still features the transition, but adds the possibility of having a third phase with logarithmic entropy but bounded multipartiteness.

Mott-enhanced exciton condensation in a Hubbard bilayer

Giuli S., Amaricci A., We study the conditions to realize an excitonic condensed phase in an electron-hole bilayer system with local Hubbard-like interactions at half-filling, where we can address the interplay with Mott localization. Using dynamical mean-field theory, we find that an excitonic state is stable in a sizable region of a phase diagram spanned by the intralayer (U) and interlayer (V) interactions. The latter term is expected to favor the excitonic phase which is indeed found in a slice of the phase diagram with V>U. Remarkably, we find that, when U is large enough, the excitonic region extends also for U>V, in contrast with naïve expectations. The extended stability of the excitonic phase can be linked to in-layer Mott localization and interlayer spin correlations. Using a mapping to a model with attractive interlayer coupling, we fully characterize the condensate phase in terms of its superconducting counterpart, thereby addressing its coherence and correlation length.

Transport and Entanglement across Integrable Impurities from Generalized Hydrodynamics

Rylands C., Quantum impurity models (QIMs) are ubiquitous throughout physics. As simplified toy models they provide crucial insights for understanding more complicated strongly correlated systems, while in their own right are accurate descriptions of many experimental platforms. In equilibrium, their physics is well understood and have proven a testing ground for many powerful theoretical tools, both numerical and analytical, in use today. Their nonequilibrium physics is much less studied and understood. However, the recent advancements in nonequilibrium integrable quantum systems through the development of generalized hydrodynamics (GHD) coupled with the fact that many archetypal QIMs are in fact integrable presents an enticing opportunity to enhance our understanding of these systems. We take a step towards this by expanding the framework of GHD to incorporate integrable interacting QIMs. We present a set of Bethe-Boltzmann type equations which incorporate the effects of impurity scattering and discuss the new aspects which include entropy production. These impurity GHD equations are then used to study a bipartioning quench wherein a relevant backscattering impurity is included at the location of the bipartition. The density and current profiles are studied as a function of the impurity strength and expressions for the entanglement entropy and full counting statistics are derived.

Nonequilibrium Full Counting Statistics and Symmetry-Resolved Entanglement from Space-Time Duality

Bertini B., Owing to its probabilistic nature, a measurement process in quantum mechanics produces a distribution of possible outcomes. This distribution - or its Fourier transform known as full counting statistics (FCS) - contains much more information than say the mean value of the measured observable, and accessing it is sometimes the only way to obtain relevant information about the system. In fact, the FCS is the limit of an even more general family of observables - the charged moments - that characterize how quantum entanglement is split in different symmetry sectors in the presence of a global symmetry. Here we consider the evolution of the FCS and of the charged moments of a U(1) charge truncated to a finite region after a global quantum quench. For large scales these quantities take a simple large-deviation form, showing two different regimes as functions of time: while for times much larger than the size of the region they approach a stationary value set by the local equilibrium state, for times shorter than region size they show a nontrivial dependence on time. We show that, whenever the initial state is also U(1) symmetric, the leading order in time of FCS and charged moments in the out-of-equilibrium regime can be determined by means of a space-time duality. Namely, it coincides with the stationary value in the system where the roles of time and space are exchanged. We use this observation to find some general properties of FCS and charged moments out of equilibrium, and to derive an exact expression for these quantities in interacting integrable models. We test this expression against exact results in the Rule 54 quantum cellular automaton and exact numerics in the XXZ spin-1/2 chain.

Noisy gates for simulating quantum computers

Di Bartolomeo G., Vischi M., Cesa F., Wixinger R., Grossi M., Donadi S., We present a novel method for simulating the noisy behavior of quantum computers, which allows to efficiently incorporate environmental effects in the driven evolution implementing the gates acting on the qubits. We show how to modify the noiseless gate executed by the computer to include any Markovian noise, hence resulting in what we will call a noisy gate. We compare our method with the IBM qiskit simulator, and show that it follows more closely both the analytical solution of the Lindblad equation as well as the behavior of a real quantum computer, where we ran algorithms involving up to 18 qubits; as such, our protocol offers a more accurate simulator for NISQ devices. The method is flexible enough to potentially describe any noise, including non-Markovian ones. The noise simulator based on this work is available as a python package at the link, https://pypi.org/project/quantum-gates.

Non-Gaussian fluctuations of a probe coupled to a Gaussian field

Démery V., The motion of a colloidal probe in a complex fluid, such as a micellar solution, is usually described by the generalized Langevin equation, which is linear. However, recent numerical simulations and experiments have shown that this linear model fails when the probe is confined and that the intrinsic dynamics of the probe is actually nonlinear. Noting that the kurtosis of the displacement of the probe may reveal the nonlinearity of its dynamics also in the absence confinement, we compute it for a probe coupled to a Gaussian field and possibly trapped by a harmonic potential. We show that the excess kurtosis increases from zero at short times, reaches a maximum, and then decays algebraically at long times, with an exponent which depends on the spatial dimensionality and on the features and correlations of the dynamics of the field. Our analytical predictions are confirmed by numerical simulations of the stochastic dynamics of the probe and the field where the latter is represented by a finite number of modes.

Many-Body Magic Via Pauli-Markov Chains - From Criticality to Gauge Theories

Tarabunga P.S., Tirrito E., Chanda T., We introduce a method to measure many-body magic in quantum systems based on a statistical exploration of Pauli strings via Markov chains. We demonstrate that sampling such Pauli-Markov chains gives ample flexibility in terms of partitions where to sample from: in particular, it enables the efficient extraction of the magic contained in the correlations between widely separated subsystems, which characterizes the nonlocality of magic. Our method can be implemented in a variety of situations. We describe an efficient sampling procedure using tree tensor networks, that exploit their hierarchical structure leading to a modest O(log N) computational scaling with system size. To showcase the applicability and efficiency of our method, we demonstrate the importance of magic in many-body systems via the following discoveries: (a) for one-dimensional systems, we show that long-range magic displays strong signatures of conformal quantum criticality (Ising, Potts, and Gaussian), overcoming the limitations of full state magic; (b) in two-dimensional Z2 lattice gauge theories, we provide conclusive evidence that magic is able to identify the confinement-deconfinement transition, and displays critical scaling behavior even at relatively modest volumes. Finally, we discuss an experimental implementation of the method, which relies only on measurements of Pauli observables.

Sequences of resource monotones from modular Hamiltonian polynomials

Arias R., De Boer J., Di Giulio G., Keski-Vakkuri E., We introduce two infinite sequences of entanglement monotones, which are constructed from expectation values of polynomials in the modular Hamiltonian. These monotones yield infinite sequences of inequalities that must be satisfied in majorizing state transitions. We demonstrate this for information erasure, deriving an infinite sequence of "Landauer inequalities"for the work cost, bounded by linear combinations of expectation values of powers of the modular Hamiltonian. These inequalities give improved lower bounds for the work cost in finite-dimensional systems, and depend on more details of the erased state than just on its entropy and variance of modular Hamiltonian. Similarly one can derive lower bounds for marginal entropy production for a system coupled to an environment. These infinite sequences of entanglement monotones also give rise to relative quantifiers that are monotonic in more general processes, namely those involving so-called σ majorization with respect to a fixed point full rank state σ; such quantifiers are called resource monotones. As an application to thermodynamics, one can use them to derive finite-dimension corrections to the Clausius inequality. Finally, in order to gain some intuition for what (if anything) plays the role of majorization in field theory, we compare pairs of states in discretized theories at criticality and study how majorization depends on the size of the bipartition with respect to the size of the entire chain.

Complexity of spin configuration dynamics due to unitary evolution and periodic projective measurements

Casagrande H.P., Xing B., We study the Hamiltonian dynamics of a many-body quantum system subjected to periodic projective measurements, which leads to probabilistic cellular automata dynamics. Given a sequence of measured values, we characterize their dynamics by performing a principal component analysis (PCA). The number of principal components required for an almost complete description of the system, which is a measure of complexity we refer to as PCA complexity, is studied as a function of the Hamiltonian parameters and measurement intervals. We consider different Hamiltonians that describe interacting, noninteracting, integrable, and nonintegrable systems, including random local Hamiltonians and translational invariant random local Hamiltonians. In all these scenarios, we find that the PCA complexity grows rapidly in time before approaching a plateau. The dynamics of the PCA complexity can vary quantitatively and qualitatively as a function of the Hamiltonian parameters and measurement protocol. Importantly, the dynamics of PCA complexity present behavior that is considerably less sensitive to the specific system parameters for models which lack simple local dynamics, as is often the case in nonintegrable models. In particular, we point out a figure of merit that considers the local dynamics and the measurement direction to predict the sensitivity of the PCA complexity dynamics to the system parameters.

Quantum integrability vs experiments: correlation functions and dynamical structure factors

Lencsés M., Integrable Quantum Field Theories can be solved exactly using bootstrap techniques based on their elastic and factorisable S-matrix. While knowledge of the scattering amplitudes reveals the exact spectrum of particles and their on-shell dynamics, the expression of the matrix elements of the various operators allows the reconstruction of off-shell quantities such as two-point correlation functions with a high level of precision. In this review, we summarise results relevant to the contact point between theory and experiment providing a number of quantities that can be computed theoretically with great accuracy. We concentrate on universal amplitude ratios which can be determined from the measurement of generalised susceptibilities, and dynamical structure factors, which can be accessed experimentally e.g. via inelastic neutron scattering or nuclear magnetic resonance. Besides an overview of the subject and a summary of recent advances, we also present new results regarding generalised susceptibilities in the tricritical Ising universality class.