Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness the power of near-term quantum computers for simulations of larger systems, it is desirable to develop hybrid quantum-classical methods where the quantum computation is restricted to a small portion of the system. This is of particular relevance for molecules and solids where an active region requires a higher level of theoretical accuracy than its environment. Here, we present a quantum embedding theory for the calculation of strongly-correlated electronic states of active regions, with the rest of the system described within density functional theory. We demonstrate the accuracy and effectiveness of the approach by investigating several defect quantum bits in semiconductors that are of great interest for quantum information technologies. We perform calculations on quantum computers and show that they yield results in agreement with those obtained with exact diagonalization on classical architectures, paving the way to simulations of realistic materials on near-term quantum computers.

Quantum simulations of materials on near-term quantum computers / Ma, He; Govoni, Marco; Galli, Giulia. - In: NPJ COMPUTATIONAL MATERIALS. - ISSN 2057-3960. - 6:1(2020), pp. 85-85. [10.1038/s41524-020-00353-z]

Quantum simulations of materials on near-term quantum computers

Marco Govoni
;
2020

Abstract

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness the power of near-term quantum computers for simulations of larger systems, it is desirable to develop hybrid quantum-classical methods where the quantum computation is restricted to a small portion of the system. This is of particular relevance for molecules and solids where an active region requires a higher level of theoretical accuracy than its environment. Here, we present a quantum embedding theory for the calculation of strongly-correlated electronic states of active regions, with the rest of the system described within density functional theory. We demonstrate the accuracy and effectiveness of the approach by investigating several defect quantum bits in semiconductors that are of great interest for quantum information technologies. We perform calculations on quantum computers and show that they yield results in agreement with those obtained with exact diagonalization on classical architectures, paving the way to simulations of realistic materials on near-term quantum computers.
2020
6
1
85
85
Quantum simulations of materials on near-term quantum computers / Ma, He; Govoni, Marco; Galli, Giulia. - In: NPJ COMPUTATIONAL MATERIALS. - ISSN 2057-3960. - 6:1(2020), pp. 85-85. [10.1038/s41524-020-00353-z]
Ma, He; Govoni, Marco; Galli, Giulia
File in questo prodotto:
File Dimensione Formato  
s41524-020-00353-z.pdf

Open access

Tipologia: Versione pubblicata dall'editore
Dimensione 1.33 MB
Formato Adobe PDF
1.33 MB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1295273
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 105
  • ???jsp.display-item.citation.isi??? 104
social impact