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Medientyp: E-Artikel Titel: Efficient calculation of the exchange in the Fourier representation of HF‐LCAO‐CO equations for 1D periodic systems Beteiligte: Fripiat, Joseph G.; Delhalle, Joseph Erschienen: Wiley, 2009 Erschienen in: International Journal of Quantum Chemistry Sprache: Englisch DOI: 10.1002/qua.22104 ISSN: 0020-7608; 1097-461X Schlagwörter: Physical and Theoretical Chemistry ; Condensed Matter Physics ; Atomic and Molecular Physics, and Optics Entstehung: Anmerkungen: Beschreibung: <jats:title>Abstract</jats:title><jats:p>Recent advances in the preparation of quasi‐1D nano‐objects motivate further the development of suitable theoretical models for the calculation of their properties (structural, electronic, etc.). Hartree–Fock crystal orbital‐based methodologies and beyond, in spite of their cost, provide a consistent basis for calculations on systems exhibiting periodicity in one direction. One of the often reported drawbacks is the difficulty to deal with the long‐range contributions (Coulomb and exchange). In this contribution, it shown that the Fourier representation of the HF‐LCAO‐CO equations is an appropriate framework to effectively compute the exchange contributions in GTO basis sets. A numerical example illustrates the efficiency of the proposed procedure. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009</jats:p>