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A comparison of accelerators for direct energy minimization in electronic structure calculations


Baarman, K; VandeVondele, J (2011). A comparison of accelerators for direct energy minimization in electronic structure calculations. Journal of Chemical Physics, 134(24):244104.

Abstract

We compare three different methods for direct energy minimization in electronic structure calculations where the gradient of the energy functional with respect to the molecular orbitals is available. These methods make use of the preconditioned gradient to increase robustness. An orbital transformation is used to ensure that the orthogonality constraint on the orbitals remains satisfied when using standard minimization methods. In addition, we propose an adaptive scheme for estimating the curvature of the energy functional to increase the performance of a line search free quasi-Newton method. We show that the performance of all methods is similar when robustness of the methods is ensured. (C) 2011 American Institute of Physics. doi: 10.1063/1.3603445]

Abstract

We compare three different methods for direct energy minimization in electronic structure calculations where the gradient of the energy functional with respect to the molecular orbitals is available. These methods make use of the preconditioned gradient to increase robustness. An orbital transformation is used to ensure that the orthogonality constraint on the orbitals remains satisfied when using standard minimization methods. In addition, we propose an adaptive scheme for estimating the curvature of the energy functional to increase the performance of a line search free quasi-Newton method. We show that the performance of all methods is similar when robustness of the methods is ensured. (C) 2011 American Institute of Physics. doi: 10.1063/1.3603445]

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2011
Deposited On:09 Jan 2012 15:13
Last Modified:07 Dec 2017 09:56
Publisher:American Institute of Physics
ISSN:0021-9606
Additional Information:Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Baarman, K; VandeVondele, J (2011). A comparison of accelerators for direct energy minimization in electronic structure calculations. Journal of Chemical Physics, 134(24):244104 and may be found at http://jcp.aip.org/resource/1/jcpsa6/v134/i24/p244104_s1
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1063/1.3603445
PubMed ID:21721609
Other Identification Number:ISI:000292331900007

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