Quantum computing applied to calculations of molecular energies: CH2 benchmark

0356800 - ÚFCH JH 2011 RIV US eng J - Článek v odborném periodiku
Veis, L. - Pittner, Jiří
Quantum computing applied to calculations of molecular energies: CH2 benchmark.
Journal of Chemical Physics. Roč. 133, č. 19 (2010), s. 194106. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA ČR GA203/08/0626
Výzkumný záměr: CEZ:AV0Z40400503
Klíčová slova: computation * algorithm * systems
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.920, rok: 2010

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.
Trvalý link: http://hdl.handle.net/11104/0195229