LINEAR-SCALING AB-INITIO CALCULATIONS FOR LARGE AND COMPLEX SYSTEMS
作者： E. Artacho , D. S�nchez-Portal , P. Ordej�n , A. Garc�a , J.M. Soler
DOI: 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0
关键词: Ab initio quantum chemistry methods 、 Silicon 、 Linear scale 、 Nanotechnology 、 Nanostructure 、 SIESTA (computer program) 、 Complex system 、 Chemical physics 、 Chemistry 、 Carbon nanotube 、 Context (language use)
摘要: A brief review of the Siesta project is presented in context linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations systems with a large number atoms. Applications method to different are reviewed, including carbon nanotubes, gold nanostructures, adsorbates on silicon surfaces, nucleic acids. Also, progress atomic-orbital bases adapted methodology presented.
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