Optimizing Electronic Structure Simulations on a Trapped-ion Quantum Computer using Problem Decomposition

Kawashima, Yukio; Lloyd, Erika; Coons, Marc P.; Nam, Yoonsu; Matsuura, Shunji; Garza, Alejandro J.; Johri, Sonika; Huntington, Lee; Senicourt, Valentin; Maksymov, Andrii O.; Nguyen, Jason; Kim, Jungsang; Alidoust, Nima; Zaribafiyan, Arman; Yamazaki, Takeshi

doi:10.48550/arxiv.2102.07045

Cited by 7 publications

(9 citation statements)

References 1 publication

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“…To benchmark our algorithm, we first show the simulated potential energy curve for the homogeneous stretching of a hydrogen chain composed of 10 atoms in Fig. 2, a benchmark platform for advanced many-body computation methods [73][74][75] . Classical quantum chemistry calculations are performed with the PySCF package 76 (the same hereinafter unless otherwise stated).…”

Section: Resultsmentioning

confidence: 99%

“…Along this line, several hybrid methods have been proposed by exploiting different classical methods [45][46][47] , such as density matrix embedding theory [48][49][50][51] , dynamical mean field theory [52][53][54] , density functional theory embedding 55 , quantum defect embedding theory 56,57 , tensor network 23,58 , and perturbation theory 59 . Density matrix embedding is one of the representative embedding methods that have been theoretically and experimentally developed in several works 6,[48][49][50][51][60][61][62][63][64][65][66][67] , yet the practical realization toward realistic chemical systems remains a significant technical challenge.…”

Section: Introductionmentioning

confidence: 99%

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Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers

Huang²,

Cao³

et al. 2022

Chem. Sci.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers

Huang²,

Cao³

et al. 2022

Chem. Sci.

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“…To go a step further, we investigate consequences of using the 1-shot version of DMET, where a global chemical potential µ global is optimised such that the sum of fragment electron numbers matches the total number of electrons of the system, with no other parameters in the cost function of the DMET algorithm (details provided in Supplementary Information). While such an approach leads to less variational flexibility, it benefits from higher efficiency and is commonly used in quantum computational applications [46][47][48] . Since the 1-shot DMET algorithm attempts to optimise a single global chemical potential, it stands to reason that unphysical dissociation in Fig.…”

Section: Main Textmentioning

confidence: 99%

Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing

Greene‐Diniz¹,

Manrique²,

Wassil³

et al. 2022

Preprint

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Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing materials are urgently needed to battle climate change. To drive their development, quantum computing is applied to the problem of CO 2 adsorption in Al-fumarate Metal-Organic Frameworks. Fragmentation strategies based on Density Matrix Embedding Theory are applied, using a variational quantum algorithm as a fragment solver, along with active space selection to minimise qubit number. By investigating different fragmentation strategies and solvers, we propose a methodology to apply quantum computing to Al-fumarate interacting with a CO 2 molecule, demonstrating the feasibility of treating a complex porous system as a concrete application of quantum computing. Our work paves the way for the use of quantum computing techniques in the quest of sorbents optimisation for more efficient carbon capture and conversion applications.

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“…Most high-level quantum chemistry methods in use today (e.g., full configuration interaction (FCI) [3,4,5,6,7,8,9], coupled cluster (CC) [10,11,12,13,14,15,16,17,18,19,20], and Green's function (GF) [21,22,23,24,25,26,20] approaches) are based on second-quantized Hamiltonians, which are written in terms of the creation and annihilation operators of the Fermion orbitals along with the one-electron and two-electron integrals for the system. In principle, this formulation is exact, however, conventional computing methods are restricted in their accuracy due to the prohibitive computational cost for exact modeling of the exponentially growing wavefunction from the basis set that is introduced.…”

Section: Introductionmentioning

confidence: 99%

Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers

Song

Bauman

Prawiroatmodjo

et al. 2022

Preprint

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A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and variational quantum eigensolver (VQE) circuits on Quantinuum's ion trap quantum computers accessed through Microsoft's Azure Quantum service. This work is an extension to periodic systems of a new class of algorithms in which the virtual spaces were generated by optimizing orbitals from small pairwise CI Hamiltonians, which we term as correlation optimized virtual orbitals with the abbreviation COVOs. In this extension, the integration of the first Brillouin zone is automatically incorporated into the two-electron integrals. With these procedures we have been able to derive virtual spaces, containing only a few orbitals, that were able to capture a significant amount of correlation. The focus in this manuscript is on comparing the simulations of small molecules calculated with plane-wave basis sets with large periodic unit cells at the Γ-point, including images, to results for plane-wave basis sets with aperiodic unit cells. The results for this approach were promising as we were able to obtain good agreement between periodic and aperiodic results for an LiH molecule. Simulations performed on the Quantinuum H1-1 quantum computer were able to produce surprisingly good energies, reproducing the FCI values for the 1 COVO Hamiltonian to within 11 milliHartree (6.9 kcal/mol), when corrected for noise.

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Optimizing Electronic Structure Simulations on a Trapped-ion Quantum Computer using Problem Decomposition

Cited by 7 publications

References 1 publication

Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers

Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers

Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing

Periodic Plane-Wave Electronic Structure Calculations on Quantum Computers

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