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

• URL: http://arxiv.org/abs/2405.11567v2
• Date: Sat, 1 Jun 2024 13:52:51 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: Quantum computing promises a computational advantage over classical methods in electronic-structure calculations. Accessing a quantitative description of chemical systems while minimizing quantum resources, such as the number of qubits, is an essential challenge. We provide a shortcut towards quantum computations at chemical accuracy by approaching the complete-basis-set limit.
• Score: 0.4909687476363595
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Quantum computing promises a computational advantage over classical methods in electronic-structure calculations, with expected applications in drug design and materials science. Accessing a quantitative description of chemical systems while minimizing quantum resources, such as the number of qubits, is an essential challenge given the limited capabilities of current quantum processors. We provide a shortcut towards quantum computations at chemical accuracy by approaching the complete-basis-set limit (CBS) through integrating density-functional theory into quantum algorithms via density-based basis-set corrections coupled to basis-sets crafted on-the-fly and specifically adapted to a given system/user-defined qubit budget. The approach self-consistently accelerates the basis-set convergence, improving electronic densities, ground-state energies, and first-order properties such as dipole moments. It can also serve as a classical, a posteriori, energy correction to quantum hardware calculations. The strategy is assessed using GPU-accelerated state-vector emulation up to 32 qubits. We converge the ground-state energies of four systems (He, Be, H$_2$, LiH) within chemical accuracy of the CBS full-configuration-interaction reference, while offering a systematic increase of accuracy beyond a double-zeta quality for various molecules up to the H$_8$ hydrogen chain. We also obtain dissociation curves for H$_2$ and LiH that reach the CBS limit whereas for the challenging simulation of the N$_2$ triple-bond breaking, we achieve a near-triple-zeta quality at the cost of a minimal basis-set. This hybrid strategy allows us to obtain quantitative results that would otherwise require brute-force quantum simulations using far more than 100 logical qubits, thereby opening up opportunities to explore real-world chemistry with reasonable computational resources.

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