MUMBAI, India, June 27 -- Intellectual Property India has published a patent application (202321087616 A) filed by Tata Consultancy Services Limited, Maharashtra, on Dec. 21, 2023, for 'implementing density functional theory on quantum processors through local density approximation for simulating chemical compounds.'
Inventor(s) include Mukherjee, Anirban; Gopal, Ananthakrishna; and Banerjee, Ritam.
The application for the patent was published on June 27, under issue no. 26/2025.
According to the abstract released by the Intellectual Property India: "The disclosure relates generally to methods and systems for implementing density functional theory on quantum processors through local density approximation for simulating chemical compounds. Conventional methods implement the DFT simulations on classical processors which is time consuming. According to the present disclosure, initially a plurality of atomic coordinates of each atom of a given chemical compound whose one or more properties 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 a local density approximation (LDA) to obtain a final density matrix. The final density matrix is used to extract the one or more properties of the chemical compound."
Disclaimer: Curated by HT Syndication.
