We introduce a classical estimator for the post-processing of quantum phase estimation data generated either by quantum-Fourier-transform-based or quantum-signal-processing-based methods. We focus on the estimation of a single target phase promised to be within an interval where no other phases are present, which is typical of e.g. ground state energy estimation of gapped quantum systems. This allows us to perform phase estimation by filtering the signal within the promise region and recovering the phase through a moment-projection estimator. We show that our methods are robust in the presence of both additional phases outside the promise region and global depolarizing noise. In the noiseless case our estimator can achieve an exponential suppression of bias with respect to a naive mean estimator. In the presence of global depolarizing noise our estimator achieves a bias exponentially small in the circuit depth t at fixed circuit fidelity F, and a variance proportional to t^-2, improving by a factor of t^2 over the naive shifted-and-rescaled-mean approach. To mitigate realistic circuit-level noise, we combine our method with the explicit unbiasing scheme described in [Dutkiewicz et al., 2025]. As an illustrative example, we implement these estimators on a small-scale simulation of the Ising model, validating our theoretical results and finding better-than-expected performance for a global depolarizing noise approximation. The robustness of the moment-projection estimator in the presence of both multiple eigenvalues and realistic noise makes phase estimation with limited depth practical for early fault tolerant quantum experiments.

Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework that addresses multiple interacting active fragments. Fragments are assigned separate active spaces, constructed by localizing canonical molecular orbitals. Each fragment is then solved with a multireference method, self-consistently embedded in the mean field from other fragments. Finally, interfragment correlations are reintroduced through multireference perturbation theory. Our framework provides an exhaustive classification of interfragment interaction terms, offering a tool to analyze the relative importance of various processes such as dispersion, charge transfer, and spin exchange. We benchmark FragPT2 on challenging test systems, including N2 dimers, multiple aromatic dimers, and butadiene. We demonstrate that our method can be successful even for fragments defined by cutting through a covalent bond.

As fully fault-tolerant quantum computers capable of solving useful problems remain a distant goal, we anticipate an era of early fault tolerance during which limited error correction is available. We propose a framework for designing early fault-tolerant algorithms by trading between error-correction overhead and residual logical noise, and apply it to quantum phase estimation (QPE). We develop a quantum-Fouriertransform-(QFT) based QPE technique that is robust to global depolarizing noise and outperforms the previous state of the art at low and moderate noise rates. We further introduce the explicitly unbiased maximum-likelihood estimator (EUMLE), a data-processing technique that mitigates arbitrary errors in QFT-based QPE schemes. EUMLE provides consistent asymptotically normal error-mitigated estimates, addressing the open problem of extending error mitigation beyond expectation-value estimation. Applying this scheme to the ground-state problem of the two-dimensional Hubbard model and various molecular Hamiltonians, we find that we can roughly halve the number of physical qubits with a similar to 10 times wall-clock time overhead, but that further reduction causes a steep run-time increase. This work provides an end-to-end analysis of early fault-tolerance cost reductions and space-time trade-offs, and identifies which areas can be improved in the future.

Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework that addresses multiple interacting active fragments. Fragments are assigned separate active spaces, constructed by localizing canonical molecular orbitals. Each fragment is then solved with a multi-reference method, self-consistently embedded in the mean field from other fragments. Finally, inter-fragment correlations are reintroduced through multi-reference perturbation theory. Our framework provides an exhaustive classification of inter-fragment interaction terms, offering a tool to analyze the relative importance of various processes such as dispersion, charge transfer, and spin exchange. We benchmark FragPT2 on challenging test systems, including N_2 dimers, multiple aromatic dimers, and butadiene. We demonstrate that our method can be succesful even for fragments defined by cutting through a covalent bond.

The search for useful applications of noisy intermediate-scale quantum (NISQ) devices in quantum simulation has been hindered by their intrinsic noise and the high costs associated with achieving high accuracy. A promising approach to finding utility despite these challenges involves using quantum devices to generate training data for classical machine learning (ML) models. In this study, we explore the use of noisy data generated by quantum algorithms in training an ML model to learn a density functional for the Fermi-Hubbard model. We benchmark various ML models against exact solutions, demonstrating that a neural-network ML model can successfully generalize from small datasets subject to noise typical of NISQ algorithms. The learning procedure can effectively filter out unbiased sampling noise, resulting in a trained model that outperforms any individual training data point. Conversely, when trained on data with expressibility and optimization error typical of the variational quantum eigensolver, the model replicates the biases present in the training data. The trained models can be applied to solving new problem instances in a Kohn-Sham-like density optimization scheme, benefiting from automatic differentiability and achieving reasonably accurate solutions on most problem instances. Our findings suggest a promising pathway for leveraging NISQ devices in practical quantum simulations, highlighting both the potential benefits and the challenges that need to be addressed for successful integration of quantum computing and ML techniques.

We introduce an unsupervised machine-learning framework that discovers optimally compressed representations of quantum many-body ground states. Using an autoencoder neural network architecture on reduced density matrix data from L-site Fermi-Hubbard models, we identify minimal latent spaces with a sharp reconstruction quality threshold at L−1 latent dimensions, matching the system's intrinsic degrees of freedom. We demonstrate the use of the trained decoder as a differentiable variational ansatz to minimize energy directly within the latent space. Crucially, this approach circumvents the N-representability problem, as the learned manifold implicitly restricts the optimization to physically valid quantities.

Conical intersections are topologically protected crossings between the potential energy surfaces of a molecular Hamiltonian, known to play an important role in chemical processes such as photoisomerization and non-radiative relaxation. They are characterized by a non-zero Berry phase, which is a topological invariant defined on a closed path in atomic coordinate space, taking the value π when the path encircles the intersection manifold. In this work, we show that for real molecular Hamiltonians, the Berry phase can be obtained by tracing a local optimum of a variational ansatz along the chosen path and estimating the overlap between the initial and final state with a control-free Hadamard test. Moreover, by discretizing the path into N points, we can use N single Newton-Raphson steps to update our state non-variationally. Finally, since the Berry phase can only take two discrete values (0 or π), our procedure succeeds even for a cumulative error bounded by a constant; this allows us to bound the total sampling cost and to readily verify the success of the procedure. We demonstrate numerically the application of our algorithm on small toy models of the formaldimine molecule (H2C=NH).

The phase shift rules enable the estimation of the derivative of a quantum state with respect to phase parameters, providing valuable insights into the behavior and dynamics of quantum systems. This capability is essential in quantum simulation tasks where understanding the behavior of complex quantum systems is of interest, such as simulating chemical reactions or condensed matter systems. However, parameter shift rules are typically designed for Hamiltonian systems with equidistant eigenvalues. For systems with closely spaced eigenvalues, effective rules have not been established. We provide insights about the optimal design of a parameter shift rule, tailored to various sorts of spectral information that may be available. The proposed method lets derivatives be calculated for any system, regardless of how close the eigenvalues are to each other. It also optimizes the number of phase shifts, which reduces the amount of gate resources needed.

To apply the powerful many-body techniques of tensor networks to massless Dirac fermions, one wants to discretize the p·σ Hamiltonian and construct a matrix-product-operator (MPO) representation. We compare two alternative discretization schemes, one with a sine dispersion, the other with a tangent dispersion, applied to a one-dimensional Luttinger liquid with Hubbard interaction. Both types of lattice fermions allow for an exact MPO representation of low bond dimension, so they are efficiently computable, but only the tangent dispersion gives a power law decay of the propagator in agreement with the continuum limit: The sine dispersion is gapped by the interactions, evidenced by an exponentially decaying propagator. Our construction of a tensor network with an unpaired Dirac cone works around the fermion-doubling obstruction by exploiting the fact that the nonlocal Hamiltonian of tangent fermions permits a local generalized eigenproblem.

Transitions out of the ground space limit the performance of quantum adiabatic algorithms, while hardware imperfections impose stringent limitations on the circuit depth. We propose an adiabatic echo verification protocol which mitigates both coherent and incoherent errors, arising from non-adiabatic transitions and hardware noise, respectively. Quasi-adiabatically evolving forward and backward allows for an echo-verified measurement of any observable. In addition to mitigating hardware noise, our method uses positive-time dynamics only. Crucially, the estimator bias of the observable is reduced when compared to standard adiabatic preparation, achieving up to a quadratic improvement.

We consider a quantum computation that only extracts one bit of information per $N$-qubit quantum state preparation. This is relevant for error mitigation schemes where the remainder of the system is measured to detect errors. We optimize the estimation of the expectation value of an operator by its linear decomposition into bitwise-measurable terms. We prove that optimal decompositions must be in terms of reflections with eigenvalues $\pm1$. We find the optimal reflection decomposition of a fast-forwardable operator, and show a numerical improvement over a simple Pauli decomposition by a factor $N^{0.7}$

An important measure of the development of quantum computing platforms has been the simulation of increasingly complex physical systems. Before fault-tolerant quantum computing, robust error-mitigation strategies were necessary to continue this growth. Here, we validate recently introduced error-mitigation strategies that exploit the expectation that the ideal output of a quantum algorithm would be a pure state. We consider the task of simulating electron systems in the seniority-zero subspace where all electrons are paired with their opposite spin. This affords a computational stepping stone to a fully correlated model. We compare the performance of error mitigations on the basis of doubling quantum resources in time or in space on up to 20 qubits of a superconducting qubit quantum processor. We observe a reduction of error by one to two orders of magnitude below less sophisticated techniques such as postselection. We study how the gain from error mitigation scales with the system size and observe a polynomial suppression of error with increased resources. Extrapolation of our results indicates that substantial hardware improvements will be required for classically intractable variational chemistry simulations.

Coherent optical states consist of a quantum superposition of different photon number (Fock) states, but because they do not form an orthogonal basis, no photon number states can be obtained from it by linear optics. Here we demonstrate the reverse, by manipulating a random continuous single-photon stream using quantum interference in an optical Sagnac loop, we create engineered quantum states of light with tunable photon statistics, including approximate weak coherent states. We demonstrate this experimentally using a true single-photon stream produced by a semiconductor quantum dot in an optical microcavity, and show that we can obtain light with g^{(2)}(0)→1 in agreement with our theory, which can only be explained by quantum interference of at least 3 photons. The produced artificial light states are, however, much more complex than coherent states, containing quantum entanglement of photons, making them a resource for multiphoton entanglement.

The accumulation of noise in quantum computers is the dominant issue stymieing the push of quantum algorithms beyond their classical counterparts. We do not expect to be able to afford the overhead required for quantum error correction in the next decade, so in the meantime we must rely on low-cost, unscalable error mitigation techniques to bring quantum computing to its full potential. This paper presents a new error mitigation technique based on quantum phase estimation that can also reduce errors in expectation value estimation (e.g., for variational algorithms). The general idea is to apply phase estimation while effectively post-selecting for the system register to be in the starting state, which allows us to catch and discard errors which knock us away from there. We refer to this technique as "verified phase estimation" (VPE) and show that it can be adapted to function without the use of control qubits in order to simplify the control circuitry for near-term implementations. Using VPE, we demonstrate the estimation of expectation values on numerical simulations of intermediate scale quantum circuits with multiple orders of magnitude improvement over unmitigated estimation at near-term error rates (even after accounting for the additional complexity of phase estimation). Our numerical results suggest that VPE can mitigate against any single errors that might occur; i.e., the error in the estimated expectation values often scale as O(p^2), where p is the probability of an error occurring at any point in the circuit. This property, combined with robustness to sampling noise reveal VPE as a practical technique for mitigating errors in near-term quantum experiments.

We introduce a method for digital preparation of ground states of simulated Hamiltonians, inspired by cooling in nature and adapted to leverage the capabilities of digital quantum hardware. The cold bath is simulated by a single ancillary qubit, which is reset periodically and coupled to the system nonperturbatively. Studying this cooling method on a 1-qubit system toy model, we optimize two cooling protocols based on weak-coupling and strong-coupling approaches. Extending the insight from the 1-qubit system model, we develop two scalable protocols for larger systems. The LogSweep protocol extends the weak-coupling approach by sweeping energies to resonantly match any targeted transition. We test LogSweep on the 1D transverse-field Ising model, demonstrating approximate ground-state preparation with an error that can be made polynomially small in the computation time for all three phases of the system. The BangBang protocol extends the strong-coupling approach, and exploits a heuristics for local Hamiltonians to maximize the probability of deexciting system transitions in the shortest possible time. Although this protocol does not promise long-time convergence, it allows for a rapid cooling to an approximation of the ground state, making this protocol appealing for near-term demonstrations.