Simulated Quantum Computation of Molecular Energies

2005/09/08 by Alán Aspuru‐Guzik, Anthony D. Dutoi, Peter J. Love +1 · 1 voice · 45 citations
Computer Science · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum-Dot Cellular Automata

paper · doi:10.1126/science.1113479

openalex publication_date 2005/09/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest using modest numbers of quantum bits. Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm. The recursive algorithm reduces the number of quantum bits required for the readout register from about 20 to 4. Mappings of the molecular wave function to the quantum bits are described. An adiabatic method for the preparation of a good approximate ground-state wave function is described and demonstrated for a stretched hydrogen molecule. The number of quantum bits required scales linearly with the number of basis functions, and the number of gates required grows polynomially with the number of quantum bits.

Citations

• Simulating physics with computers

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Discussions

• 2005 - www.science.org/doi/10.1126/... 2010 - www.nature.com/articles/nch... 2014 - www.nature.com/articles/nco... 2024 - arxiv.org/abs/2401.09253 Some of our contributions to the #quantum domain [bsky, 1 points, 0 comments]

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