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Quantum computing applied to calculations of molecular energies: CH2 benchmark
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SYSNO ASEP 0356800 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Quantum computing applied to calculations of molecular energies: CH2 benchmark Tvůrce(i) Veis, L. (CZ)
Pittner, Jiří (UFCH-W) RID, ORCIDZdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 133, č. 19 (2010), s. 194106Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova computation ; algorithm ; systems Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/08/0626 GA ČR - Grantová agentura ČR CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000284548100006 DOI 10.1063/1.3503767 Anotace Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full configuration interaction (FCI) energy calculations with a polynomial scaling. This is in contrast to conventional computers where FCI scales exponentially. We have developed a code for simulation of quantum computers and implemented our version of the quantum FCI algorithm. We provide a detailed description of this algorithm and the results of the assessment of its performance on the four lowest lying electronic states of CH2 molecule. This molecule was chosen as a benchmark, since its two lowest lying (1)A(1) states exhibit a multireference character at the equilibrium geometry. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
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