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Relativistic quantum chemistry on quantum computers

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, ORCID}
Zdroj.dok.	Physical Review. A. - : American Physical Society - ISSN 1050-2947 Roč. 85, č. 3 (2012), 030304
Poč.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

Počet záznamů: 1