[1208.3334] Computational Complexity in Electronic Structure

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Physics > Chemical Physics

arXiv:1208.3334 (physics)

[Submitted on 16 Aug 2012]

Title:Computational Complexity in Electronic Structure

Authors:James D. Whitfield, Peter J. Love, Alan Aspuru-Guzik<br>View a PDF of the paper titled Computational Complexity in Electronic Structure, by James D. Whitfield and 2 other authors

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Abstract:In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere shortcomings of the algorithm designers and programmers but could stem from the inherent difficulty of simulating quantum systems. Extensions of computer science and information processing exploiting quantum mechanics has led to new ways of understanding the ultimate limitations of computational power. Interestingly, this perspective helps us understand widely used model chemistries in a new light. In this article, the fundamentals of computational complexity will be reviewed and motivated from the vantage point of chemistry. Then recent results from the computational complexity literature regarding common model chemistries including Hartree-Fock and density functional theory are discussed.

Comments:<br>14 pages, 2 figures, 1 table. Comments welcome

Subjects:

Chemical Physics (physics.chem-ph); Computational Complexity (cs.CC); Quantum Physics (quant-ph)

Cite as:<br>arXiv:1208.3334 [physics.chem-ph]

(or<br>arXiv:1208.3334v1 [physics.chem-ph] for this version)

https://doi.org/10.48550/arXiv.1208.3334

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Related DOI:

https://doi.org/10.1039/C2CP42695A

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Submission history<br>From: James Whitfield [view email]<br>[v1]<br>Thu, 16 Aug 2012 10:30:00 UTC (510 KB)

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