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Large Scale Quantum Simulations Using Tight-Binding Hamiltonians and Linear Scaling Methods

Published online by Cambridge University Press:  10 February 2011

Giulia Galli ,
Jeongnim Kim ,
Andrew Canning  and
Rainer Raerle
Giulia Galli
Affiliation:
Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, 1015 Lausanne, Switzerland, galli@irrma.epfl.ch
Jeongnim Kim
Affiliation:
Department of Physics, The Ohio State University, Columbus OH 43210.
Andrew Canning
Affiliation:
NERSC, Lawrence Berkeley Laboratory, Berkeley CA94720.
Rainer Raerle
Affiliation:
Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, 1015 Lausanne, Switzerland, galli@irrma.epfl.ch
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Abstract

We describe linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations, which are based on an orbital formulation of the electronic problem. In particular, we discuss some open problems which need to be addressed to improve the performances of these methods, and briefly review some applications to carbon and silicon systems, within a Tight-Binding framework.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 425
Copyright
Copyright © Materials Research Society 1998

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References

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