Quantum computers, if available, could substantially accelerate quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could also be sped up using quantum computers. We provide a quantum algorithm for the numerical evaluation of molecular properties, whose time cost is a constant multiple of the time needed to compute the molecular energy, regardless of the size of the system. Molecular properties computed with the proposed approach could also be used for the optimization of molecular geometries or other properties. For that purpose, we discuss the benefits of quantum techniques for Newton’s method and Householder methods. Finally, global minima for the proposed optimizations can be found using the quantum basin hopper algorithm, which offers an additional quadratic reduction in cost over classical multi-start techniques.
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14 December 2009
Research Article|
December 08 2009
Quantum algorithm for molecular properties and geometry optimization
Ivan Kassal;
Ivan Kassal
a)
Department of Chemistry and Chemical Biology,
Harvard University
, Cambridge, Massachusetts 02138, USA
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Alán Aspuru-Guzik
Alán Aspuru-Guzik
b)
Department of Chemistry and Chemical Biology,
Harvard University
, Cambridge, Massachusetts 02138, USA
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a)
Electronic mail: kassal@fas.harvard.edu.
b)
Electronic mail: aspuru@chemistry.harvard.edu.
J. Chem. Phys. 131, 224102 (2009)
Article history
Received:
August 13 2009
Accepted:
November 03 2009
Citation
Ivan Kassal, Alán Aspuru-Guzik; Quantum algorithm for molecular properties and geometry optimization. J. Chem. Phys. 14 December 2009; 131 (22): 224102. https://doi.org/10.1063/1.3266959
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