dorsal/arxiv
View SchemaSimulated Quantum Computation of Molecular Energies
| Authors | Alán Aspuru-Guzik, Anthony D. Dutoi, Peter J. Love, Martin Head-Gordon |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0604193 |
| URL | https://arxiv.org/abs/quant-ph/0604193 |
| DOI | 10.1126/science.1113479 |
| Journal | Science 309 p. 1704, 2005 |
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.
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"abstract": "The calculation time for the energy of atoms and molecules scales\nexponentially with system size on a classical computer but polynomially using\nquantum algorithms. We demonstrate that such algorithms can be applied to\nproblems of chemical interest using modest numbers of quantum bits.\nCalculations of the water and lithium hydride molecular ground-state energies\nhave been carried out on a quantum computer simulator using a recursive\nphase-estimation algorithm. The recursive algorithm reduces the number of\nquantum bits required for the readout register from about 20 to 4. Mappings of\nthe molecular wave function to the quantum bits are described. An adiabatic\nmethod for the preparation of a good approximate ground-state wave function is\ndescribed and demonstrated for a stretched hydrogen molecule. The number of\nquantum bits required scales linearly with the number of basis functions, and\nthe number of gates required grows polynomially with the number of quantum\nbits.",
"arxiv_id": "quant-ph/0604193",
"authors": [
"Al\u00e1n Aspuru-Guzik",
"Anthony D. Dutoi",
"Peter J. Love",
"Martin Head-Gordon"
],
"categories": [
"quant-ph"
],
"doi": "10.1126/science.1113479",
"journal_ref": "Science 309 p. 1704, 2005",
"title": "Simulated Quantum Computation of Molecular Energies",
"url": "https://arxiv.org/abs/quant-ph/0604193"
},
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