Implementierung einer Funktionellen Dichtetheorie auf Quantenprozessoren durch Verallgemeinerte Gradientenannäherung

Details

Veröffentlichungs-Nr.

EP4575929

Aktenzeichen

EP24220404

Anmeldetag

17. Dezember 2024

Veröffentlichung

25. Juni 2025

Rechtsraum

EP

IPC

G06N10/60

Abstract

This disclosure relates generally to a method and system for implementing density functional theory (DFT) on quantum processors through generalized gradient approximation (GGA). Conventional methods implement DFT simulations on classical processors and state of the art methods implement DFT on a combination of classical and quantum processors. The embodiments of the present disclosure perform complex calculations of the DFT through GGA on quantum processors such as iteratively updating a density matrix by computing a direct matrix, a correlation exchange matrix, a gradient of the collocation matrix, an electronic density, an electronic density gradient, a derivative of the electronic density gradient and finally a Fock matrix at each iteration. A final density matrix is determined based on a convergence criteria for the iterative updating. These computations are performed using several quantum circuit components.

Anmelder

Firma

Tata Consultancy Services Limited

Land

🇮🇳 Indien

Fachgebiete