Implementierung einer Funktionellen Dichtetheorie auf Quantenberechnung durch Meta-Gecommerisierte Gradientenannäherung

Details

Veröffentlichungs-Nr.

EP4575930

Aktenzeichen

EP24220848

Anmeldetag

18. Dezember 2024

Veröffentlichung

21. Januar 2026

Erteilung

21. Januar 2026

Rechtsraum

EP

IPC

G06N10/60

Abstract

The disclosure relates generally to methods and systems for implementation of density functional theory on quantum computing through meta generalized gradient approximation (meta GGA). Conventional methods implement DFT simulations on classical processors which is time consuming. The present disclosure provides a quantum circuit for computing the direct matrix efficiently on a quantum processor. Initially, a plurality of atomic coordinates of each atom of a chemical compound whose one or more properties are to be extracted, are obtained. Electron integrals, a core Hamiltonian, and a collocation matrix are computed from the plurality of atomic coordinates. The core Hamiltonian is diagonalized to obtain an initial density matrix of the chemical compound. The initial density matrix is further updated iteratively until a convergence criteria is satisfied using the meta GGA to obtain a final density matrix. The final density matrix is used to extract the one or more properties of the chemical compound.

Anmelder

Firma

Tata Consultancy Services Limited

Land

🇮🇳 Indien

Fachgebiete