Implementierung einer Funktionellen Hybriddichtetheorie auf Quantenprozessoren mit Moller-Plesset-Perturbation zur Simulation einer Chemischen Verbindung

Details

Veröffentlichungs-Nr.

EP4575931

Aktenzeichen

EP24220864

Anmeldetag

18. Dezember 2024

Veröffentlichung

4. Februar 2026

Erteilung

4. Februar 2026

Rechtsraum

EP

IPC

G06N10/60

Abstract

Existing approaches provide limitations to scale Hybrid DFT calculations to large systems and there is no such scalable technique to correct errors during Hybrid DFT computation with tensors. This disclosure relates generally to implementation of Hybrid Density Functional Theory on Quantum Processors with Moller-Plesset Perturbation (MP2) corrected simulation. The system receives a plurality of inputs from a classical computer component to transmit to a quantum computer component. Initially, a density matrix is computed from a core Hamilton. Further, the quantum processor computes a direct (J) matrix, a Hybrid matrix, and a correlation exchange potentials to compute a Fock matrix. Further, the density matrix is iteratively performed for a criteria where difference between the density matrix and an updated density matrix converges to a value below a threshold convergence error. MP2 energy corrections are performed for extracting the plurality of properties associated with the chemical compound.

Anmelder

Firma

Tata Consultancy Services Limited

Land

🇮🇳 Indien

Fachgebiete