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International Conference on Solid State Devices and Materials (SSDM)

Direct estimation of the energy gap between the ground state and excited state with quantum annealing

Yuichiro Matsuzaki, Hideaki Hakoshima, Kenji Sugisaki, Yuya Seki, Shiro Kawabata

Published Sep 29, 2020• 2 citations
Publisher

Abstract

Quantum chemistry is one of the important applications of quantum information technology.Especially, an estimation of the energy gap between a ground state and excited state of a target Hamiltonian corresponding to a molecule is essential.In the previous approach, an energy of the ground state and that of the excited state are estimated separately, and the energy gap can be calculated from the subtraction between them.Here, we propose a direct estimation of the energy gap between the ground state and excited state of the target Hamiltonian with quantum annealing.The key idea is to combine a Ramsey type measurement with the quantum annealing.This provides an oscillating signal with a frequency of the energy gap, and a Fourier transform of the signal let us know the energy gap.Based on typical parameters of superconducting qubits, we numerically investigate the performance of our scheme when we estimate an energy gap between the ground state and first excited state of the Hamiltonian.We show robustness against non-adiabatic transitions between the ground state and first-excited state.Our results pave a new way to estimate the energy gap of the Hamiltonian for quantum chemistry.

DOI
10.7567/ssdm.2020.i-6-06

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Quantum chemistry is one of the important applications of quantum information technology.Especially, an estimation of the energy gap between a ground state and excited state of a target Hamiltonian corresponding to a molecule is essential.In the previous approach, an energy of the ground state and that of the excited state are estimated separately, and the energy gap can be calculated from the subtraction between them.Here, we propose a direct estimation of the energy gap between the ground state and excited state of the target Hamiltonian with quantum annealing.The key idea is to combine a Ramsey type measurement with the quantum annealing.This provides an oscillating signal with a frequency of the energy gap, and a Fourier transform of the signal let us know the energy gap.Based on typical parameters of superconducting qubits, we numerically investigate the performance of our scheme when we estimate an energy gap between the ground state and first excited state of the Hamiltonian.We show robustness against non-adiabatic transitions between the ground state and first-excited state.Our results pave a new way to estimate the energy gap of the Hamiltonian for quantum chemistry.
Quantum chemistry is one of the important applications of quantum information technology. Especially, an estimation of the energy gap between a ground state and excited state of a target Hamiltonian corresponding to a molecule is essential. In the previous approach, an energy of the ground state and that of the excited state are estimated separately, and the energy gap can be calculated from the subtraction between them. Here, we propose a direct estimation of the energy gap between the ground state and excited state of the target Hamiltonian with quantum annealing. The key idea is to combine a Ramsey type measurement with the quantum annealing. This provides an oscillating signal with a frequency of the energy gap, and a Fourier transform of the signal let us know the energy gap. Based on typical parameters of superconducting qubits, we numerically investigate the performance of our scheme when we estimate an energy gap between the ground state and first excited state of the Hamiltonian. We show robustness against non-adiabatic transitions between the ground state and first-excited state. Our results pave a new way to estimate the energy gap of the Hamiltonian for quantum chemistry.
Abstract In quantum chemistry, it is important to estimate an energy gap between a ground state and an excited state of molecular Hamiltonians. In previous researches, it was necessary to measure the energy of the ground state and that of the excited state separately, and the energy gap was estimated from the subtraction between them. Here, we show a novel scheme to estimate such an energy gap in a more direct manner. We use a concept of a Ramsey type measurement in the quantum annealing (QA) for such a direct estimation of the energy gap. In our scheme, the measured signal oscillates with a frequency of the energy gap. To study the performance of our scheme, we perform numerical simulations. The results show our scheme is robust against non-adiabatic transitions between the ground state and first excited state. Our scheme paves the way for the practical application of QA in quantum chemistry.
Quantum chemistry calculations are important applications of quantum annealing. For practical applications in quantum chemistry, it is essential to estimate a ground state energy of the Hamiltonian with chemical accuracy. However, there are no known methods to guarantee the accuracy of the estimation of the energy calculated by quantum annealing. Here, we propose a way to improve the accuracy of the estimate of the ground state energy by combining quantum annealing with classical computation. In our scheme, before running the QA, we need a pre-estimation of the energies of the ground state and first excited state with some error bars (corresponding to possible estimation error) by performing classical computation with some approximations. We show that, if an expectation value and variance of the energy of the state after the QA are smaller than certain threshold values (that we can calculate from the pre-estimation), the QA provides us with a better estimate of the ground state energy than that of the pre-estimation. Since the expectation value and variance of the energy can be experimentally measurable by the QA, our results pave the way for accurate estimation of the ground state energy with the QA.
Estimating energy gaps, i.e. the energy difference between two different states, in quantum systems is crucial for understanding their properties. Conventionally, spectral gap estimation relies on independently computing the ground-state and first-excited-state energies and then taking their difference. This work introduces an alternative procedure for estimating spectral gaps on digital quantum devices using the Adiabatic Preparation technique to create a specific superposition state. The expectation values of observables measured on such a state exhibit time-dependent fluctuations which, through a fitting process, can be used to estimate the energy gap. We successfully test our method on the 1D and 2D Ising models, and H2 and He2 molecules, implementing relatively shallow circuits both on noiseless and noisy simulators. The robustness of the approach is corroborated by additional experiments on the real IonQ Aria device for the 1D Ising model up to 20 qubits, demonstrating the applicability of the proposed method for currently available digital quantum devices and paving the way for more complex energy gap calculation requiring deeper circuits in the fault-tolerant era to come.
Quantum annealing (QA) is one of the ways to search the ground state of the problem Hamiltonian. Here, we propose the QA scheme to search arbitrary excited states of the problem Hamiltonian. In our scheme, an nnn-th excited state of the trivial Hamiltonian is initially prepared and is adiabatically changed into an nnn-th excited state of the target Hamiltonian. Although our scheme is general such that we can search any excited states, we especially discuss the first excited state search in this paper. As a comparison, we consider a non-adiabatic scheme to find the first excited state with non-adiabatic transitions from the ground state. By solving the Lindblad master equation, we evaluate the performance of each scheme under the influence of decoherence. Our conclusion is that the adiabatic scheme show better performance than the non-adiabatic scheme as long as the coherence time of qubits is sufficiently long. These results are important for applications in the area of quantum chemistry, quantum simulation, and post-quantum cryptography.
Quantum chemistry calculations constitute an important application of quantum annealing (QA). For practical applications in quantum chemistry, it is essential to estimate the ground-state energy of the Hamiltonian with chemical accuracy. However, there is no known method for guaranteeing the accuracy of the energy estimated via QA. Here, we propose a method for guaranteeing the accuracy of the energy estimated via QA using the Weinstein and Temple bounds. In our scheme, before QA is performed, the energies of the ground state and first excited state must be preestimated with some error bars (corresponding to the possible estimation error) via classical computation with some approximations. We show that, if the expectation value and standard deviation of the energy of the state after QA are lower than certain threshold values (that we can calculate from the preestimation), the ground-state energy estimated by QA is closer to the ground-state energy than the preestimation. As the expectation value and standard deviation of the energy can be experimentally measured via QA, our results pave the way for accurate estimation of the ground-state energy using QA.