Quantum Algorithm for Imaginary-Time Green's Functions.

Dhawan, Diksha; Zgid, Dominika; Motta, Mario

Dhawan, Diksha; Zgid, Dominika; Motta, Mario.

Afiliación

Dhawan D; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.
Zgid D; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24060, United States.
Motta M; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.

J Chem Theory Comput ; 20(11): 4629-4638, 2024 Jun 11.

Article en En | MEDLINE | ID: mdl-38761142

ABSTRACT

ABSTRACT

Green's function methods lead to ab initio, systematically improvable simulations of molecules and materials while providing access to multiple experimentally observable properties such as the density of states and the spectral function. The calculation of the exact one-particle Green's function remains a significant challenge for classical computers and was attempted only on very small systems. Here, we present a hybrid quantum-classical algorithm to calculate the imaginary-time one-particle Green's function. The proposed algorithm combines the variational quantum eigensolver and the quantum subspace expansion methods to calculate Green's function in Lehmann's representation. We demonstrate the validity of this algorithm by simulating H2 and H4 on quantum simulators and on IBM's quantum devices.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2024 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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