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Erschienen in:
From Quantum Theory to Computational Chemistry. A Brief Account of Developments Kapitel lesen Erstes Kapitel lesen

2012 | OriginalPaper | Buchkapitel

Auxiliary Density Functional Theory: From Molecules to Nanostructures

verfasst von : Patrizia Calaminici, Victor-Daniel Domı́nguez-Soria, Roberto Flores-Moreno, Gabriel Ulises Gamboa-Martı́nez, Gerald Geudtner, Annick Goursot, Dennis R. Salahub, Andreas M. Köster

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer Netherlands

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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 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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Vorheriges Kapitel Solvent Effects in Quantum Chemistry
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Metadaten
Titel
Auxiliary Density Functional Theory: From Molecules to Nanostructures
verfasst von
Patrizia Calaminici
Victor-Daniel Domı́nguez-Soria
Roberto Flores-Moreno
Gabriel Ulises Gamboa-Martı́nez
Gerald Geudtner
Annick Goursot
Dennis R. Salahub
Andreas M. Köster
Copyright-Jahr
2012
Verlag
Springer Netherlands
Buch
Handbook of Computational Chemistry

Print ISBN: 978-94-007-0710-8

Electronic ISBN: 978-94-007-0711-5

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/978-94-007-0711-5_16

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