Toward density functional theory on quantum computers?

Senjean, Bruno; Yalouz, Saad; Saubanère, Matthieu

doi:10.21468/SciPostPhys.14.3.055

SciPost Physics

Toward density functional theory on quantum computers?

Bruno Senjean, Saad Yalouz, Matthieu Saubanère

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

doi: 10.21468/SciPostPhys.14.3.055
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Abstract

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.

TY  - JOUR
PB  - SciPost Foundation
DO  - 10.21468/SciPostPhys.14.3.055
TI  - Toward density functional theory on quantum computers?
PY  - 2023/03/30
UR  - https://www.scipost.org/SciPostPhys.14.3.055
JF  - SciPost Physics
JA  - SciPost Phys.
VL  - 14
IS  - 3
SP  - 055
A1  - Senjean, Bruno
AU  - Yalouz, Saad
AU  - Saubanère, Matthieu
AB  - 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.
ER  -

@Article{10.21468/SciPostPhys.14.3.055,
	title={{Toward density functional theory on quantum computers?}},
	author={Bruno Senjean and Saad Yalouz and Matthieu Saubanère},
	journal={SciPost Phys.},
	volume={14},
	pages={055},
	year={2023},
	publisher={SciPost},
	doi={10.21468/SciPostPhys.14.3.055},
	url={https://scipost.org/10.21468/SciPostPhys.14.3.055},
}

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Funder for the research work leading to this publication

Agence Nationale de la Recherche [ANR]