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We report on the fault-tolerant operation of logical qubits on a neutral atom quantum computer, with logical performance surpassing physical performance for multiple circuits including Bell states (12x error reduction), random circuits (15x), and a prototype Anderson Impurity Model ground state solver for materials science applications (up to 6x, non-fault-tolerantly). The logical qubits are implemented via the [[4, 2, 2]] code (C4). Our work constitutes the first complete realization of the benchmarking protocol proposed by Gottesman 2016 [1] demonstrating results consistent with fault-tolerance. In light of recent advances on applying concatenated C4/C6 detection codes to achieve error correction with high code rates and thresholds, our work can be regarded as a building block towards a practical scheme for fault tolerant quantum computation. Our demonstration of a materials science application with logical qubits particularly demonstrates the immediate value of these techniques on current experiments.

We present a hardware-reconfigurable ansatz on $N_q$-qubits for the variational preparation of many-body states of the Anderson impurity model (AIM) with $N_{\text{imp}}+N_{\text{bath}}=N_q/2$ sites, which conserves total charge and spin z-component within each variational search subspace. The many-body ground state of the AIM is determined as the minimum over all minima of $O(N_q^2)$ distinct charge-spin sectors. Hamiltonian expectation values are shown to require $\omega(N_q) < N_{\text{meas.}} \leq O(N_{\text{imp}}N_{\text{bath}})$ symmetry-preserving, parallelizable measurement circuits, each amenable to post-selection. To obtain the one-particle impurity Green's function we show how initial Krylov vectors can be computed via mid-circuit measurement and how Lanczos iterations can be computed using the symmetry-preserving ansatz. For a single-impurity Anderson model with a number of bath sites increasing from one to six, we show using numerical emulation that the ease of variational ground-state preparation is suggestive of linear scaling in circuit depth and sub-quartic scaling in optimizer complexity. We therefore expect that, combined with time-dependent methods for Green's function computation, our ansatz provides a useful tool to account for electronic correlations on early fault-tolerant processors. Finally, with a view towards computing real materials properties of interest like magnetic susceptibilities and electron-hole propagators, we provide a straightforward method to compute many-body, time-dependent correlation functions using a combination of time evolution, mid-circuit measurement-conditioned operations, and the Hadamard test.

Two-stage stochastic programming is a problem formulation for decision-making under uncertainty. In the first stage, the actor makes a best "here and now" decision in the presence of uncertain quantities that will be resolved in the future, represented in the objective function as the expected value function. This function is a multi-dimensional integral of the second stage optimization problem, which must be solved over all possible future scenarios. This work uses a quantum algorithm to estimate the expected value function with a polynomial speedup. Our algorithm gains its advantage through the two following observations. First, by encoding the probability distribution as a quantum wavefunction in an auxilliary register, and using this register as control logic for a phase-separation unitary, Digitized Quantum Annealing (DQA) can converge to the minimium of each scenario in the random variable in parallel. Second, Quantum Amplitude Estimation (QAE) on DQA can calculate the expected value of this per-scenario optimized wavefunction, producing an estimate for the expected value function. Quantum optimization is theorized to have a polynomial speedup for combinatorial optimization problems, and estimation error from QAE is known to converge inverse-linear in the number of samples (as opposed to the best case inverse of a square root in classical Monte Carlo). Therefore, assuming the probability distribution wavefunction can be prepared efficiently, we conclude our method has a polynomial speedup (of varying degree, depending on the optimization problem) over classical methods for estimating the expected value function. We conclude by demonstrating this algorithm on a stochastic programming problem inspired by operating the power grid under weather uncertainty., Comment: 17 pages, 5 figures, 2 appendices

The analysis of symmetry in quantum systems is of utmost theoretical importance, useful in a variety of applications and experimental settings, and is difficult to accomplish in general. Symmetries imply conservation laws, which partition Hilbert space into invariant subspaces of the time-evolution operator, each of which is demarcated according to its conserved quantity. We show that, starting from a chosen basis, any invariant, symmetry-protected subspaces which are diagonal in that basis are discoverable using transitive closure on graphs representing state-to-state transitions under $k$-local unitary operations. Importantly, the discovery of these subspaces relies neither upon the explicit identification of a symmetry operator or its eigenvalues nor upon the construction of matrices of the full Hilbert space dimension. We introduce two classical algorithms, which efficiently compute and elucidate features of these subspaces. The first algorithm explores the entire symmetry-protected subspace of an initial state in time complexity linear to the size of the subspace by closing local basis state-to-basis state transitions. The second algorithm determines, with bounded error, if a given measurement outcome of a dynamically-generated state is within the symmetry-protected subspace of the state in which the dynamical system is initialized. We demonstrate the applicability of these algorithms by performing post-selection on data generated from emulated noisy quantum simulations of three different dynamical systems: the Heisenberg-XXX model and the $T_6$ and $F_4$ quantum cellular automata. Due to their efficient computability and indifference to identifying the underlying symmetry, these algorithms lend themselves to the post-selection of quantum computer data, optimized classical simulation of quantum systems, and the discovery of previously hidden symmetries in quantum mechanical systems., Comment: 23 pages, 7 figures, 4 appendices

Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available., Comment: 24 pages, 12 figures

Quantum cellular automata (QCA) evolve qubits in a quantum circuit depending only on the states of their neighborhoods and model how rich physical complexity can emerge from a simple set of underlying dynamical rules. For instance, Goldilocks QCA depending on trade-off principles exhibit non-equilibrating coherent dynamics and generate complex mutual information networks, much like the brain. The inability of classical computers to simulate large quantum systems is a hindrance to understanding the physics of quantum cellular automata, but quantum computers offer an ideal simulation platform. Here we demonstrate the first experimental realization of QCA on a digital quantum processor, simulating a one-dimensional Goldilocks rule on chains of up to 23 superconducting qubits. Employing low-overhead calibration and error mitigation techniques, we calculate population dynamics and complex network measures indicating the formation of small-world mutual information networks. Unlike random states, these networks decohere at fixed circuit depth independent of system size; the largest of which corresponds to 1,056 two-qubit gates. Such computations may open the door to the employment of QCA in applications like the simulation of strongly-correlated matter or beyond-classical computational demonstrations.

This dissertation presents a semiclassical analysis of conical topology change in $1+1$ spacetime dimensions wherein, to lowest order, the ambient spacetime is classical and fixed while the scalar field coupled to it is quantized. The vacuum expectation value of the scalar field stress-energy tensor is calculated via two different approaches. The first of these involves the explicit determination of the so called Sorkin-Johnston state on the cone and an original regularization scheme, while the latter employs the conformal vacuum and the more conventional point-splitting renormalization. It is found that conical topology change seems not to suffer from the same pathologies that trousers-type topology change does. This provides tentative agreement with conjectures due to Sorkin and Borde, which attempt to classify topology changing spacetimes with respect to their Morse critical points and in particular, that the cone and yarmulke in $1+1$ dimensions lack critical points of unit Morse index.

As quantum computers increase in size, the total energy used by a quantum data center, including the cooling, will become a greater concern. The cooling requirements of quantum computers, which must operate at temperatures near absolute zero, are determined by computing system parameters, including the number and type of physical qubits, the operating temperature, the packaging efficiency of the system, and the split between circuits operating at cryogenic temperatures and those operating at room temperature. When combined with thermal system parameters such as cooling efficiency and cryostat heat transfer, the total energy use can be determined. Using a first-principles energy model, this paper reports the impact of computer architecture and thermal parameters on the overall energy requirements. The results also show that power use and quantum volume can be analytically correlated. Approaches are identified for minimizing energy use in integrated quantum systems relative to computational power. The results show that the energy required for cooling is significantly larger than that required for computation, a reversal from energy usage patterns seen in conventional computing. Designing a sustainable quantum computer will require both efficient cooling and system design that minimizes cooling requirements.

The Markov decision process is the mathematical formalization underlying the modern field of reinforcement learning when transition and reward functions are unknown. We derive a pseudo-Boolean cost function that is equivalent to a K-spin Hamiltonian representation of the discrete, finite, discounted Markov decision process with infinite horizon. This K-spin Hamiltonian furnishes a starting point from which to solve for an optimal policy using heuristic quantum algorithms such as adiabatic quantum annealing and the quantum approximate optimization algorithm on near-term quantum hardware. In proving that the variational minimization of our Hamiltonian is equivalent to the Bellman optimality condition we establish an interesting analogy with classical field theory. Along with proof-of-concept calculations to corroborate our formulation by simulated and quantum annealing against classical Q-Learning, we analyze the scaling of physical resources required to solve our Hamiltonian on quantum hardware.

Using optimal phasor measurement unit placement as a prototypical problem, we assess the computational viability of the current generation D-Wave Systems 2000Q quantum annealer for power systems design problems. We reformulate minimum dominating set for the annealer hardware, solve the reformulation for a standard set of IEEE test systems, and benchmark solution quality and time to solution against the CPLEX Optimizer and simulated annealing. For some problem instances the 2000Q outpaces CPLEX. For instances where the 2000Q underperforms with respect to CPLEX and simulated annealing, we suggest hardware improvements for the next generation of quantum annealers.

Motivated by the concept of partial ergodicity, we present an alternative description of covalent and ionic glassy solids as statistical ensembles of crystalline local minima on the potential energy surface. We show analytically that the radial distribution function (RDF) and powder X-ray diffraction (XRD) intensity of ergodic systems can be rigorously formulated as statistical ensemble averages, which we evaluate for amorphous silicon and glassy silica through the first-principles random structure sampling. We show that using structures with unit cells as small as 24 atoms, we are able to accurately replicate the experimental RDF and XRD pattern for amorphous silicon as well as the key structural features for glassy silica, thus supporting the ensemble nature of the glasses and opening the door to fully predictive description without the need for experimental inputs.