A fast, stable method for density functional simulations of nanostructures

P. J. Hasnip*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The accurate simulation of nanostructures by density functional theory techniques is often hampered by numerical instabilities, which lead to poor convergence or even divergence. We discuss the physics behind these instabilities, and propose a fast, stable method for suppressing them. The performance of this method is demonstrated for a variety of simulation systems.

Original languageEnglish
Title of host publicationCONDENSED MATTER AND MATERIALS PHYSICS CONFERENCE (CMMP10)
EditorsJE Inglesfield
Place of PublicationBRISTOL
PublisherIOP Publishing
Number of pages2
ISBN (Print)*****************
DOIs
Publication statusPublished - 2011
EventConference on Condensed Matter and Materials Physics (CMMP10) - Coventry
Duration: 14 Dec 201016 Dec 2010

Publication series

NameJournal of Physics Conference Series
PublisherIOP PUBLISHING LTD
Volume286
ISSN (Print)1742-6588

Conference

ConferenceConference on Condensed Matter and Materials Physics (CMMP10)
CityCoventry
Period14/12/1016/12/10

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