The SIESTA method for ab initio order-N materials simulation

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The SIESTA method for ab initio order-N materials simulation

We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with th...

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Bibliographic Details
Main Authors:	Gale, Julian, Soler, J., Artacho, E., Garcia, A., Junquera, J., Ordejon, P., Sanchez-Portal, D.
Format:	Journal Article
Published:	IOP Publishing Ltd 2002
Subjects:	materials density functional theory linear-scaling ab initio theory
Online Access:	http://www.iop.org/EJ/journal/0953-8984/1 http://hdl.handle.net/20.500.11937/19223

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