MUMBAI, India, June 27 -- Intellectual Property India has published a patent application (202321087617 A) filed by Tata Consultancy Services Limited, Maharashtra, on Dec. 21, 2023, for 'implementing density functional theory on quantum processors through generalized gradient approximation.'
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: "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 the 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."
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