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Register a new userSparse-Hamiltonian approach to the time evolution of molecules on quantum computers
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Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the phase-estimation algorithm. In both cases, the complexity of the problem increases for basis sets where either the Hamiltonian is not sparse, or it is sparse, but many orbitals are required to accurately describe the molecule of interest. In this work, we explore the possibility of mapping the molecular problem onto a sparse Hubbard-like Hamiltonian, which allows a Greens-function-based approach to electronic structure via a hybrid quantum-classical algorithm. We illustrate the time-evolution aspect of this methodology with a simple four-site hydrogen ring.
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In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-term hardware. We derive the theoretical ground on which the approach stands, and demonstrate that it provides one of the most compact variational expansions to date for solving strongly correlated Hamiltonians. At the center of VQPE lies a set of equations, with a simple geometrical interpretation, which provides conditions for the time evolution grid in order to decouple eigenstates out of the set of time evolved expansion states, and connects the method to the classical filter diagonalization algorithm. Further, we introduce what we call the unitary formulation of VQPE, in which the number of matrix elements that need to be measured scales linearly with the number of expansion states, and we provide an analysis of the effects of noise which substantially improves previous considerations. The unitary formulation allows for a direct comparison to iterative phase estimation. Our results mark VQPE as both a natural and highly efficient quantum algorithm for ground and excited state calculations of general many-body systems. We demonstrate a hardware implementation of VQPE for the transverse field Ising model. Further, we illustrate its power on a paradigmatic example of strong correlation (Cr2 in the SVP basis set), and show that it is possible to reach chemical accuracy with as few as ~50 timesteps.
We investigate the interaction between light and molecular systems modeled as quantum emitters coupled to a multitude of vibrational modes via a Holstein-type interaction. We follow a quantum Langevin equations approach that allows for analytical derivations of absorption and fluorescence profiles of molecules driven by classical fields or coupled to quantized optical modes. We retrieve analytical expressions for the modification of the radiative emission branching ratio in the Purcell regime and for the asymmetric cavity transmission associated with dissipative cross-talk between upper and lower polaritons in the strong coupling regime. We also characterize the F{o}rster resonance energy transfer process between donor-acceptor molecules mediated by the vacuum or by a cavity mode.
Symmetry is a unifying concept in physics. In quantum information and beyond, it is known that quantum states possessing symmetry are not useful for certain information-processing tasks. For example, states that commute with a Hamiltonian realizing a time evolution are not useful for timekeeping during that evolution, and bipartite states that are highly extendible are not strongly entangled and thus not useful for basic tasks like teleportation. Motivated by this perspective, this paper details several quantum algorithms that test the symmetry of quantum states and channels. For the case of testing Bose symmetry of a state, we show that there is a simple and efficient quantum algorithm, while the tests for other kinds of symmetry rely on the aid of a quantum prover. We prove that the acceptance probability of each algorithm is equal to the maximum symmetric fidelity of the state being tested, thus giving a firm operational meaning to these latter resource quantifiers. Special cases of the algorithms test for incoherence or separability of quantum states. We evaluate the performance of these algorithms by using the variational approach to quantum algorithms, replacing the quantum prover with a variational circuit. We also show that the maximum symmetric fidelities can be calculated by semi-definite programs, which is useful for benchmarking the performance of the quantum algorithms for sufficiently small examples. Finally, we establish various generalizations of the resource theory of asymmetry, with the upshot being that the acceptance probabilities of the algorithms are resource monotones and thus well motivated from the resource-theoretic perspective.
Combinatorial optimization on near-term quantum devices is a promising path to demonstrating quantum advantage. However, the capabilities of these devices are constrained by high noise or error rates. In this paper, we propose an iterative Layer VQE (L-VQE) approach, inspired by the Variational Quantum Eigensolver (VQE). We present a large-scale numerical study, simulating circuits with up to 40 qubits and 352 parameters, that demonstrates the potential of the proposed approach. We evaluate quantum optimization heuristics on the problem of detecting multiple communities in networks, for which we introduce a novel qubit-frugal formulation. We numerically compare L-VQE with Quantum Approximate Optimization Algorithm (QAOA) and demonstrate that QAOA achieves lower approximation ratios while requiring significantly deeper circuits. We show that L-VQE is more robust to finite sampling errors and has a higher chance of finding the solution as compared with standard VQE approaches. Our simulation results show that L-VQE performs well under realistic hardware noise.
Quantum computers hold promise to greatly improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate scale quantum computers using embedding theories and effective many-body Hamiltonians. We focus on a specific class of materials, i.e., spin defects in solids, which are promising systems to build future quantum technologies, e.g., computers, sensors and devices for quantum communications. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear within reach.
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