Quantum computing of the electronic structure of crystals by the variational quantum deflation algorithm

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F25%3A00618047" target="_blank" >RIV/68081723:_____/25:00618047 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/25:00141362

Výsledek na webu

<a href="https://www.webofscience.com/wos/woscc/full-record/WOS:001445138000001" target="_blank" >https://www.webofscience.com/wos/woscc/full-record/WOS:001445138000001</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1402-4896/adbb29" target="_blank" >10.1088/1402-4896/adbb29</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantum computing of the electronic structure of crystals by the variational quantum deflation algorithm

Popis výsledku v původním jazyce

Variational Quantum Eigensolver (VQE) and its extension, Variational Quantum Deflation (VQD), have emerged as promising algorithms for computing ground and excited state energy eigenvalues of Hamiltonians, particularly in quantum physics, chemistry, and materials science. Recently, the VQE and VQD algorithms were implemented to calculate the electronic band structure described by the tight-binding Hamiltonian. Despite their success for simple models, scalability remains a challenge due to the need for a large number of circuit executions, limited qubit coherence times, and low gate fidelities. In this work, we implemented the VQE and VQD algorithms for tight-binding models of diamond and zincblende crystal structures (Sn, C, Si, Ge, AlP, AlAs, AlSb, and GaP) using a quantum computer simulator. We investigate the scalability challenges, focusing on the significant overhead caused by a large number of quantum circuit executions required to find the energy eigenvalues. Our analysis highlights the substantial amount of both measurement and optimization overheads in VQD, particularly as the number of excited states increases. Based on our findings, we critically discuss the implications of implementing VQD on current noisy intermediate-scale quantum (NISQ) devices.

Název v anglickém jazyce

Quantum computing of the electronic structure of crystals by the variational quantum deflation algorithm

Popis výsledku anglicky

Variational Quantum Eigensolver (VQE) and its extension, Variational Quantum Deflation (VQD), have emerged as promising algorithms for computing ground and excited state energy eigenvalues of Hamiltonians, particularly in quantum physics, chemistry, and materials science. Recently, the VQE and VQD algorithms were implemented to calculate the electronic band structure described by the tight-binding Hamiltonian. Despite their success for simple models, scalability remains a challenge due to the need for a large number of circuit executions, limited qubit coherence times, and low gate fidelities. In this work, we implemented the VQE and VQD algorithms for tight-binding models of diamond and zincblende crystal structures (Sn, C, Si, Ge, AlP, AlAs, AlSb, and GaP) using a quantum computer simulator. We investigate the scalability challenges, focusing on the significant overhead caused by a large number of quantum circuit executions required to find the energy eigenvalues. Our analysis highlights the substantial amount of both measurement and optimization overheads in VQD, particularly as the number of excited states increases. Based on our findings, we critically discuss the implications of implementing VQD on current noisy intermediate-scale quantum (NISQ) devices.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA22-05801S" target="_blank" >GA22-05801S: Příčiny a mechanismus degradace slitin cínu s nízkým obsahem legujících prvků</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physica Scripta

ISSN

0031-8949

e-ISSN

1402-4896

Svazek periodika

100

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

28

Strana od-do

045105

Kód UT WoS článku

001445138000001

EID výsledku v databázi Scopus

2-s2.0-86000773087