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Auxiliary Density Functional Theory: From Molecules to Nanostructures

  • Patrizia Calaminici
  • Aurelio Alvarez-Ibarra
  • Domingo Cruz-Olvera
  • Victor-Daniel Domı́nguez-Soria
  • Roberto Flores-Moreno
  • Gabriel U. Gamboa
  • Gerald Geudtner
  • Annick Goursot
  • Daniel Mejı́a-Rodrı́guez
  • Dennis R. Salahub
  • Bernardo Zuniga-Gutierrez
  • Andreas M. ​Köster
Living reference work entry

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.

Keywords

Local Density Approximation Molecular Electrostatic Potential Sodium Cluster Electron Repulsion Integral Side Pocket 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

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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Copyright information

© Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  • Patrizia Calaminici
    • 1
  • Aurelio Alvarez-Ibarra
    • 1
  • Domingo Cruz-Olvera
    • 1
  • Victor-Daniel Domı́nguez-Soria
    • 1
  • Roberto Flores-Moreno
    • 1
  • Gabriel U. Gamboa
    • 1
  • Gerald Geudtner
    • 1
  • Annick Goursot
    • 2
  • Daniel Mejı́a-Rodrı́guez
    • 3
  • Dennis R. Salahub
    • 4
  • Bernardo Zuniga-Gutierrez
    • 5
  • Andreas M. ​Köster
    • 6
  1. 1.Departamento de Química, CINVESTAVAv. Instituto Politécnico Nacional 2508México, D.F.México
  2. 2.Departamento de Ciencias Básicas, UAM-AAvenida San Pablo 180México, D.F.México
  3. 3.Departamento de Química, CUCEIUniversidad de GuadalajaraGuadalajara JaliscoMéxico
  4. 4.Institut Charles Gerhardt, UMR 5253 CNRSEcole de Chimie de MontpellierMontpellier, Cédex 5France
  5. 5.Department of Chemistry, CMS Centre for Molecular Simulation, IQST Institute for Quantum Science and TechnologyUniversity of CalgaryCalgaryCanada
  6. 6.Departamento de Ciencias ComputacionalesUniversidad de GuadalajaraGuadalajara JaliscoMéxico

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