The Cost of Improving the Precision of the Variational Quantum
Eigensolver for Quantum Chemistry

J 2022

The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry

MIHÁLIKOVÁ, Ivana; Matej PIVOLUSKA; Martin PLESCH; Martin FRIÁK; Daniel NAGAJ et. al.

Základní údaje

Originální název

The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry

Autoři

MIHÁLIKOVÁ, Ivana (703 Slovensko, domácí); Matej PIVOLUSKA (703 Slovensko, domácí); Martin PLESCH (703 Slovensko, domácí); Martin FRIÁK (203 Česká republika, domácí); Daniel NAGAJ (703 Slovensko, domácí) a Mojmír ŠOB (203 Česká republika, garant, domácí)

Vydání

Nanomaterials, London, MDPI, 2022, 2079-4991

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10301 Atomic, molecular and chemical physics

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 5.300

Kód RIV

RIV/00216224:14610/22:00125538

Organizační jednotka

Ústav výpočetní techniky

DOI

http://dx.doi.org/10.3390/nano12020243

UT WoS

000747685100001

EID Scopus

2-s2.0-85122876060

Klíčová slova anglicky

noisy quantum processors; variational quantum eigensolver; quantum chemistry

Štítky

J-Q1, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 17. 5. 2022 12:44, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

New approaches into computational quantum chemistry can be developed through the use of quantum computing. While universal, fault-tolerant quantum computers are still not available, and we want to utilize today's noisy quantum processors. One of their flagship applications is the variational quantum eigensolver (VQE)-an algorithm for calculating the minimum energy of a physical Hamiltonian. In this study, we investigate how various types of errors affect the VQE and how to efficiently use the available resources to produce precise computational results. We utilize a simulator of a noisy quantum device, an exact statevector simulator, and physical quantum hardware to study the VQE algorithm for molecular hydrogen. We find that the optimal method of running the hybrid classical-quantum optimization is to: (i) allow some noise in intermediate energy evaluations, using fewer shots per step and fewer optimization iterations, but ensure a high final readout precision; (ii) emphasize efficient problem encoding and ansatz parametrization; and (iii) run all experiments within a short time-frame, avoiding parameter drift with time. Nevertheless, current publicly available quantum resources are still very noisy and scarce/expensive, and even when using them efficiently, it is quite difficult to perform trustworthy calculations of molecular energies.

Návaznosti

MUNI/G/1596/2019, interní kód MU

Název: Development of algorithms for application of quantum computers in electronic-structure calculations in solid-state physics and chemistry (Akronym: Qubits4PhysChem)

Investor: Masarykova univerzita, Development of algorithms for application of quantum computers in electronic-structure calculations in solid-state physics and chemistry, INTERDISCIPLINARY - Mezioborové výzkumné projekty

Citovat

MIHÁLIKOVÁ, Ivana; Matej PIVOLUSKA; Martin PLESCH; Martin FRIÁK; Daniel NAGAJ a Mojmír ŠOB. The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry. Nanomaterials. London: MDPI, 2022, roč. 12, č. 2, s. 1-22. ISSN 2079-4991. Dostupné z: https://dx.doi.org/10.3390/nano12020243.

@article{1841543,
   author = {Miháliková, Ivana and Pivoluska, Matej and Plesch, Martin and Friák, Martin and Nagaj, Daniel and Šob, Mojmír},
   article_location = {London},
   article_number = {2},
   doi = {http://dx.doi.org/10.3390/nano12020243},
   keywords = {noisy quantum processors; variational quantum eigensolver; quantum chemistry},
   language = {eng},
   issn = {2079-4991},
   journal = {Nanomaterials},
   title = {The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry},
   url = {https://www.mdpi.com/2079-4991/12/2/243},
   volume = {12},
   year = {2022}
}

TY  - JOUR
ID  - 1841543
AU  - Miháliková, Ivana - Pivoluska, Matej - Plesch, Martin - Friák, Martin - Nagaj, Daniel - Šob, Mojmír
PY  - 2022
TI  - The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
JF  - Nanomaterials
VL  - 12
IS  - 2
SP  - 1-22
EP  - 1-22
PB  - MDPI
SN  - 20794991
KW  - noisy quantum processors
KW  - variational quantum eigensolver
KW  - quantum chemistry
UR  - https://www.mdpi.com/2079-4991/12/2/243
N2  - New approaches into computational quantum chemistry can be developed through the use of quantum computing. While universal, fault-tolerant quantum computers are still not available, and we want to utilize today's noisy quantum processors. One of their flagship applications is the variational quantum eigensolver (VQE)-an algorithm for calculating the minimum energy of a physical Hamiltonian. In this study, we investigate how various types of errors affect the VQE and how to efficiently use the available resources to produce precise computational results. We utilize a simulator of a noisy quantum device, an exact statevector simulator, and physical quantum hardware to study the VQE algorithm for molecular hydrogen. We find that the optimal method of running the hybrid classical-quantum optimization is to: (i) allow some noise in intermediate energy evaluations, using fewer shots per step and fewer optimization iterations, but ensure a high final readout precision; (ii) emphasize efficient problem encoding and ansatz parametrization; and (iii) run all experiments within a short time-frame, avoiding parameter drift with time. Nevertheless, current publicly available quantum resources are still very noisy and scarce/expensive, and even when using them efficiently, it is quite difficult to perform trustworthy calculations of molecular energies.
ER  -

MIHÁLIKOVÁ, Ivana; Matej PIVOLUSKA; Martin PLESCH; Martin FRIÁK; Daniel NAGAJ a Mojmír ŠOB. The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry. \textit{Nanomaterials}. London: MDPI, 2022, roč.~12, č.~2, s.~1-22. ISSN~2079-4991. Dostupné z: https://dx.doi.org/10.3390/nano12020243.

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