Black-Box Quantum State Preparation without Arithmetic.

Black-box quantum state preparation is an important subroutine in many quantum algorithms. The standard approach requires the quantum computer to do arithmetic, which is a key contributor to the complexity. Here we present a new algorithm that avoids arithmetic. We thereby reduce the number of gates by a factor of 286-374 over the best prior work for realistic precision; the improvement factor increases with the precision. As quantum state preparation is a crucial subroutine in many approaches to simulating physics on a quantum computer, our new method brings useful quantum simulation closer to reality.

Quantum simulations of excited states with active-space downfolded Hamiltonians.

Many-body techniques based on the double unitary coupled cluster (DUCC) ansatz can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are amenable for quantum computing. Recent studies performed for several benchmark systems using phase estimation (PE) algorithms for quantum computers demonstrated that these formulations can recover a significant portion of ground-state dynamical correlation effects that stem from the electron excitations outside of the active space. These results have also been confirmed in studies of ground-state potential energy surfaces using quantum simulators. In this letter, we study the effectiveness of the DUCC formalism in describing excited states. We also emphasize the role of the PE formalism and its stochastic nature in discovering/identifying excited states or excited-state processes in situations when the knowledge about the true configurational structure of a sought after excited state is limited or postulated (due to the specific physics driving excited-state processes of interest). In this context, we can view PE algorithms as an engine for verifying various hypotheses for excited-state processes and providing statistically meaningful results that correspond to the electronic state(s) with the largest overlap with a postulated configurational structure. We illustrate these ideas on examples of strongly correlated molecular systems, characterized by small energy gaps and high density of quasidegenerate states around the Fermi level.

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms.

In this paper, we discuss the extension of the recently introduced subsystem embedding subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms. In analogy to the standard single-reference SES-CC formalism, its unitary CC extension allows one to include the dynamical (outside the active space) correlation effects in an SES induced complete active space (CAS) effective Hamiltonian. In contrast to the standard single-reference SES-CC theory, the unitary CC approach results in a Hermitian form of the effective Hamiltonian. Additionally, for the double unitary CC (DUCC) formalism, the corresponding CAS eigenvalue problem provides a rigorous separation of external cluster amplitudes that describe dynamical correlation effects-used to define the effective Hamiltonian-from those corresponding to the internal (inside the active space) excitations that define the components of eigenvectors associated with the energy of the entire system. The proposed formalism can be viewed as an efficient way of downfolding many-electron Hamiltonian to the low-energy model represented by a particular choice of CAS. In principle, this technique can be extended to any type of CAS representing an arbitrary energy window of a quantum system. The Hermitian character of low-dimensional effective Hamiltonians makes them an ideal target for several types of full configuration interaction type eigensolvers. As an example, we also discuss the algebraic form of the perturbative expansions of the effective DUCC Hamiltonians corresponding to composite unitary CC theories and discuss possible algorithms for hybrid classical and quantum computing. Given growing interest in quantum computing, we provide energies for H2 and Be systems obtained with the quantum phase estimator algorithm available in the Quantum Development Kit for the approximate DUCC Hamiltonians.

Optimal Hamiltonian Simulation by Quantum Signal Processing.

The physics of quantum mechanics is the inspiration for, and underlies, quantum computation. As such, one expects physical intuition to be highly influential in the understanding and design of many quantum algorithms, particularly simulation of physical systems. Surprisingly, this has been challenging, with current Hamiltonian simulation algorithms remaining abstract and often the result of sophisticated but unintuitive constructions. We contend that physical intuition can lead to optimal simulation methods by showing that a focus on simple single-qubit rotations elegantly furnishes an optimal algorithm for Hamiltonian simulation, a universal problem that encapsulates all the power of quantum computation. Specifically, we show that the query complexity of implementing time evolution by a d-sparse Hamiltonian H[over ^] for time-interval t with error ε is O[td∥H[over ^]∥_{max}+log(1/ε)/loglog(1/ε)], which matches lower bounds in all parameters. This connection is made through general three-step "quantum signal processing" methodology, comprised of (i) transducing eigenvalues of H[over ^] into a single ancilla qubit, (ii) transforming these eigenvalues through an optimal-length sequence of single-qubit rotations, and (iii) projecting this ancilla with near unity success probability.

Quantum imaging by coherent enhancement.

Conventional wisdom dictates that to image the position of fluorescent atoms or molecules, one should stimulate as much emission and collect as many photons as possible. That is, in this classical case, it has always been assumed that the coherence time of the system should be made short, and that the statistical scaling ∼1/√t defines the resolution limit for imaging time t. However, here we show in contrast that given the same resources, a long coherence time permits a higher resolution image. In this quantum regime, we give a procedure for determining the position of a single two-level system and demonstrate that the standard errors of our position estimates scale at the Heisenberg limit as ∼1/t, a quadratic, and notably optimal, improvement over the classical case.

Fixed-point quantum search with an optimal number of queries.

Grover's quantum search and its generalization, quantum amplitude amplification, provide a quadratic advantage over classical algorithms for a diverse set of tasks but are tricky to use without knowing beforehand what fraction λ of the initial state is comprised of the target states. In contrast, fixed-point search algorithms need only a reliable lower bound on this fraction but, as a consequence, lose the very quadratic advantage that makes Grover's algorithm so appealing. Here we provide the first version of amplitude amplification that achieves fixed-point behavior without sacrificing the quantum speedup. Our result incorporates an adjustable bound on the failure probability and, for a given number of oracle queries, guarantees that this bound is satisfied over the broadest possible range of λ.

Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States.

This paper explores the utility of the quantum phase estimation (QPE) algorithm in calculating high-energy excited states characterized by the promotion of electrons occupying core-level shells. These states have been intensively studied over the last few decades, especially in supporting the experimental effort at light sources. Results obtained with QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is discussed. We also demonstrate the utility of the QPE algorithm in targeting excitations from specific centers in a molecule. Lastly, we discuss how the lowest-order Trotter formula can be applied to reducing the complexity of the ansatz without affecting the error.