Using ONETEP for accurate and efficient density functional calculations
نویسندگان
چکیده
منابع مشابه
Using ONETEP for accurate and efficient O(N ) density functional calculations
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with allelectron calculations shows that only the largest available Gaussian basis sets can match the accuracy of routine ONETEP calculations. Results indicate that our minimization p...
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The ONETEP program employs the single-particle density matrix reformulation of Kohn-Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvabilit...
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This document describes the use of the electronic transport functionality that is implemented in the ONETEP code[1]. The implementation computes the ballistic Landauer-Büttiker conductance at zero bias through a device and associated properties using electronic structure derived from density functional theory (DFT). The calculation proceeds as a post-processing step after a ground-state single-...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2005
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/17/37/012