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Mixed Approach to Incorporate Self-Consistency into Order-N LCAO Methods

Published online by Cambridge University Press:  10 February 2011

Pablo Ordejon ,
E. Artacho  and
J. M. Soler
Pablo Ordejon
Affiliation:
Departamento de Fisica, Universidad de Oviedo, 33007 Oviedo, Spain.
E. Artacho
Affiliation:
Departamento de Fisica de Materia Condensada, Universidad Aut6noma de Madrid, 28049 Madrid, Spain.
J. M. Soler
Affiliation:
Departamento de Fisica de Materia Condensada, Universidad Aut6noma de Madrid, 28049 Madrid, Spain.
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 85
Copyright
Copyright © Materials Research Society 1996

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References

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