Modelling a capped carbon nanotube by linear-scaling density-functional theory
نویسندگان
چکیده
منابع مشابه
Efficient Linear-Scaling Density Functional Theory for Molecular Systems.
Despite recent progress in linear scaling (LS) density function theory (DFT), the computational cost of the existing LS methods remains too high for a widespread adoption at present. In this work, we exploit nonorthogonal localized molecular orbitals to develop a series of LS methods for molecular systems with a low computational overhead. High efficiency of the proposed methods is achieved wit...
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c © 2009 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher ment...
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Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential scaling for each density scaling. This provides exact relations on various important density functionals, in particular, relating functionals evaluated on exact...
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ژورنال
عنوان ژورنال: Journal of Electron Spectroscopy and Related Phenomena
سال: 2020
ISSN: 0368-2048
DOI: 10.1016/j.elspec.2019.146896