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Handbook of Computational Chemistry pp 795–860Cite as

Auxiliary Density Functional Theory: From Molecules to Nanostructures

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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 inclusion of hybrid functionals into ADFT is presented. Its extension for the calculation of magnetic properties is outlined. The ADFT and ADPT implementations in the density functional theory program deMon2k are discussed. Special attention is given to the efficient calculation of electron repulsion integrals in nanostructures. The use of ADFT and ADPT in first-principles Born-Oppenheimer molecular dynamics at the pico- to nanosecond time scale is reviewed. In particular, the long-standing mystery of the discrepancy between experiments 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 C540 can be fully optimized within a few days without any symmetry constraints in the ADFT framework employing all-electron basis sets. The successful application of a hierarchical transition state finder for the study of selected sodium cluster rearrangements is presented, too.

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Acknowledgements

Financial support from CONACYT (U48775, 60117-F, CB-179409), ICYTDF (PIFUTP08-87), and CIAM (107310) is greatfully acknowledged. Parts of this review have been realized with the help of the bilateral CONACYT-CNRS project 16871.

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Authors and Affiliations

  1. Departamento de Química, CINVESTAV, Av. Instituto Politécnico Nacional, 2508, A.P. 14-740, 07000, México, D.F., México

    Patrizia Calaminici, Aurelio Alvarez-Ibarra, Domingo Cruz-Olvera, Gabriel U. Gamboa, Gerald Geudtner, Daniel Mejı́a-Rodrı́guez & Andreas M. ​Köster

  2. Departamento de Ciencias Básicas, UAM-A, Avenida San Pablo, 02200, México, D.F., México

    Victor-Daniel Domı́nguez-Soria

  3. Departamento de Química, CUCEI, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, 44430, Guadalajara Jalisco, México

    Roberto Flores-Moreno

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

    Annick Goursot

  5. Department of Chemistry, CMS Centre for Molecular Simulation, IQST Institute for Quantum Science and Technology, University of Calgary, 2500 University Drive NW Calgary, T2N 1N4, Calgary, AB, Canada

    Dennis R. Salahub

  6. Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, 44430, Guadalajara Jalisco, México

    Bernardo Zuniga-Gutierrez

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  1. Patrizia Calaminici
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  12. Andreas M. ​Köster
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Correspondence to Patrizia Calaminici or Andreas M. ​Köster .

Editor information

Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Faculty of Chemistry, Nicolaus Copernicus University, Toruń, Poland

    Anna Kaczmarek-Kedziera

  3. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland

    Tomasz Puzyn

  4. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Manthos G. Papadopoulos

  5. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Heribert Reis

  6. US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Calaminici, P. et al. (2017). Auxiliary Density Functional Theory: From Molecules to Nanostructures. In: Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M. (eds) Handbook of Computational Chemistry. Springer, Cham. https://doi.org/10.1007/978-3-319-27282-5_16

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