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Toward Density Functional Theory on Quantum Computers?

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arxiv 2204.01443 v5 pith:IJA3NJB2 submitted 2022-04-04 quant-ph

classification quant-ph
keywords quantumbeenadvantagecomputersdensityfunctionallimitedsystems
verification ladder T0 review T1 audit T2 compute T3 formal
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Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small systems, as their size is limited 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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