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IEEE International Conference on Quantum Computing and Engineering (QCE)

Quantum Simulation of Nuclear Linear Response

Nifeeya Singh, Abhishek, Pooja Siwach, P. Arumugam

Published Sep 15, 2024• 0 citations
Publisher

Abstract

It presents a quantum algorithm for efficiently computing the response of an atomic nucleus to a small external electromagnetic perturbation. Specifically, the system's Hamiltonian is modeled as a harmonic oscillator, and the linear combination of unitaries (LCU) approach is employed to simulate the Hamiltonian on a quantum computer. We use the SWAP test to compute the dipole response for 120 Sn and find excellent agreement between the quantum algorithm results and experimental data, compared to conventional linear response theory. Overall, our approach presents a promising advancement in the field of quantum computing and may have significant implications for studying the response of complex physical systems to external perturbations.

DOI
10.1109/qce60285.2024.10308

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It presents a quantum algorithm for efficiently computing the response of an atomic nucleus to a small external electromagnetic perturbation. Specifically, the system's Hamiltonian is modeled as a harmonic oscillator, and the linear combination of unitaries (LCU) approach is employed to simulate the Hamiltonian on a quantum computer. We use the SWAP test to compute the dipole response for 120 Sn and find excellent agreement between the quantum algorithm results and experimental data, compared to conventional linear response theory. Overall, our approach presents a promising advancement in the field of quantum computing and may have significant implications for studying the response of complex physical systems to external perturbations.
We present a quantum algorithm to obtain the response of the atomic nucleus to a small external electromagnetic perturbation. The Hamiltonian of the system is presented by a harmonic oscillator, and the linear combination of unitaries (LCU) based method is utilized to simulate the Hamiltonian on the quantum computer. The output of the Hamiltonian simulation is utilized in calculating the dipole response with the SWAP test algorithm. The results of the response function computed using the quantum algorithm are compared with the experimental data and provide a good agreement. We show the results for 120^{120}120Sn and 208^{208}208Pb to corroborate with the experimental data in Sn and Pb region and also compare the results with those obtained using the conventional linear response theory.
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear response (qLR) theory to calculate molecular response properties on near-term quantum computers. Inspired by the recently developed variants of the quantum counterpart of equation of motion (qEOM) theory, the qLR formalism employs "killer condition" satisfying excitation operator manifolds that offers a number of theoretical advantages along with reduced quantum resource requirements. We also used the qEOM framework in this work to calculate state-specific response properties. Further, through noise-less quantum simulations, we show that response properties calculated using the qLR approach are more accurate than the ones obtained from the classical coupled-cluster based linear response models due to the improved quality of the ground-state wavefunction obtained using the ADAPT-VQE algorithm.
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this article, we develop a quantum linear response (qLR) theory to calculate molecular response properties on near-term quantum computers. Inspired by the recently developed variants of the quantum counterpart of equation of motion (qEOM) theory, the qLR formalism employs "killer condition" satisfying excitation operator manifolds that offer a number of theoretical advantages along with reduced quantum resource requirements. We also used the qEOM framework in this work to calculate the state-specific response properties. Further, through noiseless quantum simulations, we show that response properties calculated using the qLR approach are more accurate than the ones obtained from the classical coupled-cluster-based linear response models due to the improved quality of the ground-state wave function obtained using the ADAPT-VQE algorithm.
Multidimensional optical spectroscopies are powerful techniques to investigate energy transfer pathways in natural and artificial systems. Because of the high information content of the spectra, numerical simulations of the optical response are of primary importance to assist the interpretation of spectral features. However, the increasing complexity of the investigated systems and their quantum dynamics call for the development of novel simulation strategies. In this work, we consider using digital quantum computers. By combining quantum dynamical simulation and nonlinear response theory, we present a quantum algorithm for computing the optical response of molecular systems. The quantum advantage stems from the efficient quantum simulation of the dynamics governed by the molecular Hamiltonian, and it is demonstrated by explicitly considering exciton-vibrational coupling. The protocol is tested on a near-term quantum device, providing the digital quantum simulation of the linear and nonlinear response of simple molecular models.
Background: Solving nuclear many-body problems with an ab initio approach is widely recognized as a computationally challenging problem. Quantum computers offer a promising path to address this challenge. There are urgent needs to develop quantum algorithms for this purpose. Objective: In this work, we explore the application of the quantum algorithm of adiabatic state preparation with quantum phase estimation in ab initio nuclear structure theory. We focus on solving the low-lying spectra (including both the ground and excited states) of simple nuclear systems. Ideas: The efficiency of this algorithm is hindered by the emergence of small energy gaps (level crossings) during the adiabatic evolution. In order to improve the efficiency, we introduce techniques to avoid level crossings: 1) by suitable design of the reference Hamiltonian; 2) by insertions of perturbation terms to modify the adiabatic path. Results: We illustrate this algorithm by solving the deuteron ground state energy and the spectrum of the deuteron bounded in a harmonic oscillator trap implementing the IBM Qiskit quantum simulator. The quantum results agree well the classical results obtained by matrix diagonalization. Outlook: With our improvements to the efficiency, this algorithm provides a promising tool for investigating the low-lying spectra of complex nuclei on future quantum computers.
We investigate the quantum algorithm of Babbush et al. (arXiv:2303.13012v3) for simulating coupled harmonic oscillators, which promises exponential speedups over classical methods. Focusing on linearly connected oscillator chains, we bridge the gap between theory and implementation by developing and comparing three concrete realizations of the algorithm. First, we implement a sparse initial state preparation combined with product-formula (Suzuki-Trotter) Hamiltonian simulation. Second, we implement a fully quantum, oracle-based framework in which classical data are accessed via oracles, the Hamiltonian is block-encoded, and time evolution is performed using QSVT-based Hamiltonian simulation. Third, we propose an efficient alternative that combines the sparse state-preparation routine of the first approach with the oracle and block-encoding-based simulation pipeline of the second. We provide these implementations on Classiq, a high-level quantum design platform and provide appropriate resource benchmarks. Our simulation results show that the complex initial state preparation proposed by Babbush et al. can be circumvented at least in the linear-chain case. Finally, we illustrate two physical applications-extracting normal modes and simulating coarse-grained energy propagation-demonstrating how the algorithm connects to measurable observables. Our results clarify the resource requirements of the algorithm and provide concrete pathways toward practical quantum advantage.