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Auxiliary Density Functional Theory: From Molecules to Nanostructures

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Handbook of Computational Chemistry

Abstract

The working equations of auxiliary density functional theory (ADFT) and auxiliary density perturbation theory (ADPT) are derived in the framework of the linear combination of Gaussian type orbital expansion. The ADFT and ADPT implementations in the density functional theory program deMon2k are discussed. The use of ADFT and ADPT in first-principle Born–Oppenheimer molecular dynamics at the pico- to nanosecond time scale is reviewed. In particular, the long-standing mystery of the discrepancy between experiment and computations for the polarizability of small sodium clusters is resolved. Applications of the parallel deMon2k ADFT implementation to systems on the nanometer scale are reviewed. This includes Al-zeolites and giant fullerenes. It is shown that structures as large as C540m can be fully optimized without any symmetry constrains in the ADFT framework employing all-electron basis sets within a few days.

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Acknowledgments

Financial support from CONACYT (U48775, 60117-F and 130726), ICYTDF (PIFUTP08-87 and PICCO-10-47), and CIAM (107310) is gratefully acknowledged. Parts of this chapter have been realized with the help of the bilateral CONACYT-CNRS project 16871.

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  1. Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, 07000, México, Distrito Federal, Mexico

    Patrizia Calaminici & Andreas M. Köster

  2. Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, 07000, México, Distrito Federal, Mexico

    Victor-Daniel Domı́nguez-Soria

  3. Departamento de Química, CUCEI, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1451, 44430, Guadalajara, Jalisco, Mexico

    Roberto Flores-Moreno

  4. Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, 07000, México, Distrito Federal, Mexico

    Gabriel Ulises Gamboa-Martı́nez

  5. Institut Charles Gerhardt, UMR 5253 CNRS, Ecole de Chimie de Montpellier, 8 rue de l’Ecole Normale, 34296, Montpellier, Cédex 5, France

    Gerald Geudtner

  6. Department of Chemistry, IBI – Institute for Biocomplexity and Informatics, ISEEE – Institute for Sustainable Energy, Environment, Economy, University of Calgary, 2500 University Drive NW, T2N 1N4, Calgary, Alberta, Canada

    Annick Goursot

  7. Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, 07000, México, Distrito Federal, Mexico

    Dennis R. Salahub

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  1. Patrizia Calaminici
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    Jerzy Leszczynski

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Calaminici, P. et al. (2012). Auxiliary Density Functional Theory: From Molecules to Nanostructures. In: Leszczynski, J. (eds) Handbook of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0711-5_16

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