Quantum algorithm for molecular properties and geometry optimization

Kassal, Ivan and Aspuru-Guzik, Alan (2009) Quantum algorithm for molecular properties and geometry optimization. Journal of Chemical Physics, 131 22: . doi:10.1063/1.3266959

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Author Kassal, Ivan
Aspuru-Guzik, Alan
Title Quantum algorithm for molecular properties and geometry optimization
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2009-12-01
Year available 2009
Sub-type Article (original research)
DOI 10.1063/1.3266959
Open Access Status File (Publisher version)
Volume 131
Issue 22
Total pages 6
Place of publication College Park, MD United States
Publisher American Institute of Physics
Language eng
Formatted abstract
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 
Keyword Ab initio calculations
Circular Dichroism
Molecular configurations
Quantum computing
Vibrational states
Global Optimization
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID W911NF-07-0304
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Mathematics and Physics
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Citation counts: TR Web of Science Citation Count  Cited 22 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 22 times in Scopus Article | Citations
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