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Journal of Mathematical Chemistry

, Volume 49, Issue 8, pp 1687–1699 | Cite as

Density functional calculation of many-electron systems in Cartesian coordinate grid

  • Amlan K. Roy
Original Paper
  • 171 Downloads

Abstract

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by means of a Fourier convolution technique. All two-body potentials (including exchange-correlation (XC)) are constructed directly on real grid, while their corresponding matrix elements are computed from numerical integration. Detailed systematic investigation is made for a representative set of atoms/molecules through a number of properties like total energies, component energies, ionization energies, orbital energies, etc. Two nonlocal XC functionals (FT97 and PBE) are considered for pseudopotential calculation of 35 species while preliminary all-electron results are reported for 6 atoms using the LDA XC density functional. Comparison with literature results, wherever possible, exhibits near-complete agreement. This offers a simple efficient route towards accurate reliable calculation of many-electron systems in the Cartesian grid. Future prospect of this method is also discussed.

Keywords

Density functional theory Exchange correlation functional Cartesian grid 

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Division of Chemical SciencesIndian Institute of Science Education and Research (IISER)Salt Lake City, KolkataIndia

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