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Toward density functional theory on quantum computers?

Bruno Senjean, Saad Yalouz, Matthieu Saubanère

SciPost Phys. 14, 055 (2023) · published 30 March 2023


Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schrödinger equation with the wavefunction formalism. It is yet limited to small systems, as their size is dictated by the number of qubits available. Computations on large systems rely mainly on mean-field-type approaches such as density functional theory, for which no quantum advantage has been envisioned so far. In this work, we question this a priori by proposing a counter-intuitive mapping from the non-interacting to an auxiliary interacting Hamiltonian that may provide the desired advantage.

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