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Relativistic quantum chemistry on quantum computers
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SYSNO ASEP 0384500 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Relativistic quantum chemistry on quantum computers Tvůrce(i) 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, ORCIDZdroj.dok. Physical Review. A. - : American Physical Society - ISSN 1050-2947
Roč. 85, č. 3 (2012), 030304Poč.str. 5 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova simulation ; algorithm ; computation Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/08/0626 GA ČR - Grantová agentura ČR Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000301835300001 DOI 10.1103/PhysRevA.85.030304 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2013
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