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Best-Practice Aspects of Quantum-Computer Calculations: A Case Study of the Hydrogen Molecule
| Content Provider | MDPI |
|---|---|
| Author | Ivana, Miháliková Martin, Friák Mojm, ír Šob Pivoluska, Matej Plesch, Martin Saip, Martin |
| Copyright Year | 2022 |
| Abstract | Quantum computers are reaching one crucial milestone after another. Motivated by their progress in quantum chemistry, we performed an extensive series of simulations of quantum-computer runs that were aimed at inspecting the best-practice aspects of these calculations. In order to compare the performance of different setups, the ground-state energy of the hydrogen molecule was chosen as a benchmark for which the exact solution exists in the literature. Applying the variational quantum eigensolver (VQE) to a qubit Hamiltonian obtained by the Bravyi–Kitaev transformation, we analyzed the impact of various computational technicalities. These included (i) the choice of the optimization methods, (ii) the architecture of the quantum circuits, as well as (iii) the different types of noise when simulating real quantum processors. On these, we eventually performed a series of experimental runs as a complement to our simulations. The simultaneous perturbation stochastic approximation (SPSA) and constrained optimization by linear approximation (COBYLA) optimization methods clearly outperformed the Nelder–Mead and Powell methods. The results obtained when using the |
| Starting Page | 597 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules27030597 |
| Journal | Molecules |
| Issue Number | 3 |
| Volume Number | 27 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-01-18 |
| Access Restriction | Open |
| Subject Keyword | Molecules Quantum Science and Technology Quantum Computers Hydrogen Molecule Variational Quantum Eigensolver Circuit Architecture Quantum Computing Quantum Chemistry Cobyla Spsa |
| Content Type | Text |
| Resource Type | Article |
