Efficient calculation of the exchange in the Fourier representation of HF‐LCAO‐CO equations for 1D periodic systems

Abstract

AbstractRecent 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