Vincent Graves, Christoph Sünderhauf, Nick S Blunt, Róbert Izsák, Milán Szőri
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引用次数: 0
Abstract
In this educational paper, we will discuss calculations on the hydrogen molecule on both classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate potential energy curves at the Hartree-Fock level and to correct them by obtaining the exact results for all states in the minimal basis. Some aspects of spin-symmetry will also be discussed. In the case of quantum computing, we will start out from the second-quantized Hamiltonian and qubit mappings. We then provide circuits for quantum phase estimation using two different algorithms: Trotterization and qubitization. Finally, the significance of quantum error correction will be briefly discussed.
期刊介绍：
ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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