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Quantum computing applied to calculations of molecular energies: CH2 benchmark

SYSNO ASEP	0356800
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Quantum computing applied to calculations of molecular energies: CH2 benchmark
Author(s)	Veis, L. (CZ) Pittner, Jiří (UFCH-W)_{RID, ORCID}
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 133, č. 19 (2010), s. 194106
Number of pages	10 s.
Language	eng - English
Country	US - United States
Keywords	computation ; algorithm ; systems
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/08/0626 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40400503 - UFCH-W (2005-2011)
UT WOS	000284548100006
DOI	10.1063/1.3503767
Annotation	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.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2011

Number of the records: 1