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Relativistic quantum chemistry on quantum computers
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SYSNO ASEP 0384500 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Relativistic quantum chemistry on quantum computers Author(s) Veis, Libor (UFCH-W) RID, ORCID
Višňák, Jakub (UFCH-W) RID, ORCID, SAI
Fleig, T. (FR)
Knecht, S. (DK)
Saue, T. (FR)
Visscher, L. (NL)
Pittner, Jiří (UFCH-W) RID, ORCIDSource Title Physical Review. A. - : American Physical Society - ISSN 1050-2947
Roč. 85, č. 3 (2012), 030304Number of pages 5 s. Language eng - English Country US - United States Keywords simulation ; algorithm ; computation Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/08/0626 GA ČR - Czech Science Foundation (CSF) Institutional support UFCH-W - RVO:61388955 UT WOS 000301835300001 DOI 10.1103/PhysRevA.85.030304 Annotation The past few years have witnessed a remarkable interest in the application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, proof-of-principle experimental realizations have been reported. However, so far only the nonrelativistic regime (i.e., the Schrodinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. We present a quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac-Coulomb Hamiltonian on a quantum computer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with three qubits and nine or ten controlled-NOT (CNOT) gates, which implement a proof-of-principle relativistic quantum chemical calculation for this molecule and might be suitable for an experimental realization. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2013
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