期刊
MOLECULAR PHYSICS
卷 109, 期 5, 页码 735-750出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2011.552441
关键词
electronic structure; quantum computing
资金
- Faculty of Arts and Sciences at Harvard University
- Engineering and Physical Sciences Research Council [EP/G003017/1]
- Defense Advance Research Projects Agency under the Young Faculty Award [N66001-09-1-2101]
- Camille and Henry Dreyfus Foundation
- Sloan Foundation
- NSF CCI [1037992-CHE]
- Army Research Office [W911-NF-07-0304]
- EPSRC [EP/G003017/1] Funding Source: UKRI
- Division Of Chemistry [1037992] Funding Source: National Science Foundation
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient methods for the exact simulation of quantum systems on classical computers presents a limitation of current computational approaches. We report, in detail, how a set of pre-computed molecular integrals can be used to explicitly create a quantum circuit, i.e. a sequence of elementary quantum operations, that, when run on a quantum computer, obtains the energy of a molecular system with fixed nuclear geometry using the quantum phase estimation algorithm. We extend several known results related to this idea and discuss the adiabatic state preparation procedure for preparing the input states used in the algorithm. With current and near future quantum devices in mind, we provide a complete example using the hydrogen molecule of how a chemical Hamiltonian can be simulated using a quantum computer.
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