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Mixed Approach to Incorporate Self-Consistency Into Order-N Lcao Methods

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Abstract

We present a method for selfconsistent Density Functional Theory calculations in which the effort required is proportional to the size of the system, thus allowing the aplication to problems with a very large size. The method is based on the LCAO approximation, and uses a mixed approach to obtain the Hamiltonian integrals between atomic orbitals with Order-N effort. We show the performance and the convergence properties of the method in several silicon and carbon systems, and in a DNA periodic chain.

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Acknowledgments

Work partially supported by DOE Grant No. DEFG 02-91ER45439 and DGICYT (Spain) Grant No. PB92-0169.

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Authors and Affiliations

  1. Departamento de Física, Universidad de Oviedo, 33007, Oviedo, Spain

    Pablo Ordejon

  2. Departamento de Física de Materia Condensada, Universidad Autonoma de Madrid, 28049, Madrid, Spain

    E. Artacho & J. M. Soler

Authors
  1. Pablo Ordejon
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  2. E. Artacho
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  3. J. M. Soler
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Ordejon, P., Artacho, E. & Soler, J.M. Mixed Approach to Incorporate Self-Consistency Into Order-N Lcao Methods. MRS Online Proceedings Library 408, 85–90 (1995). https://doi.org/10.1557/PROC-408-85

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  • DOI: https://doi.org/10.1557/PROC-408-85

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