Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction

• URL: http://arxiv.org/abs/2405.11567v3
• Date: Sat, 05 Oct 2024 06:49:10 GMT
• Title: Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
• 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,
• Abstract summary: We embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) We provide a shortcut towards chemically accurate quantum computations by approaching the complete-basis-set limit. The resulting approach self-consistently accelerates the basis-set convergence, improving electronic densities, ground-state energies, and first-order properties.
• Score: 0.4909687476363595
• License:
• 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 (DBBSC) to obtain quantitative quantum-chemistry results on molecules that would otherwise require brute-force quantum calculations using hundreds of logical qubits. Indeed, accessing a quantitative description of chemical systems while minimizing quantum resources is an essential challenge given the limited qubit capabilities of current quantum processors. We provide a shortcut towards chemically accurate quantum computations by approaching the complete-basis-set limit through coupling the DBBSC approach, applied to any given variational ansatz, to an on-the-fly crafting of basis sets specifically adapted to a given system and user-defined qubit budget. The resulting approach self-consistently accelerates the basis-set convergence, improving electronic densities, ground-state energies, and first-order properties (e.g. dipole moments), but can also serve as a classical, a posteriori, energy correction to quantum hardware calculations with expected applications in drug design and materials science.

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