Shortcut to chemically accurate quantum computing via density-based basis-set correction

Shortcut to chemically accurate quantum computing via density-based basis-set correction

Abstract Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections to obtain quantitative quantum-chemistry results on molecules that would otherwise require brute-force quantum calculations usi...

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Main Authors: Diata Traore, Olivier Adjoua, César Feniou, Ioanna-Maria Lygatsika, Yvon Maday, Evgeny Posenitskiy, Kerstin Hammernik, Alberto Peruzzo, Julien Toulouse, Emmanuel Giner, Jean-Philip Piquemal
Format: Article
Language:English
Published: Nature Portfolio 2024-11-01
Series:Communications Chemistry
Online Access:https://doi.org/10.1038/s42004-024-01348-3
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https://doi.org/10.1038/s42004-024-01348-3

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