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 molecule. This molecule was chosen as a benchmark, since its two lowest lying states exhibit a multireference character at the equilibrium geometry. It has been shown that with a suitably chosen initial state of the quantum register, one is able to achieve the probability amplification regime of the iterative phase estimation algorithm even in this case.
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21 November 2010
Research Article|
November 17 2010
Quantum computing applied to calculations of molecular energies: benchmark
Libor Veis;
Libor Veis
a)
1Department of Physical and Macromolecular Chemistry, Faculty of Science,
Charles University in Prague
, Hlavova 8, 12840 Prague 2, Czech Republic
2J. Heyrovský Institute of Physical Chemistry,
Academy of Sciences of the Czech Republic
, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
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Jiří Pittner
Jiří Pittner
b)
2J. Heyrovský Institute of Physical Chemistry,
Academy of Sciences of the Czech Republic
, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
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a)
Electronic mail: [email protected].
b)
Author to whom correspondence should be addressed. Electronic mail: [email protected].
J. Chem. Phys. 133, 194106 (2010)
Article history
Received:
July 21 2010
Accepted:
September 29 2010
Citation
Libor Veis, Jiří Pittner; Quantum computing applied to calculations of molecular energies: benchmark. J. Chem. Phys. 21 November 2010; 133 (19): 194106. https://doi.org/10.1063/1.3503767
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