2026-10-14T08:08:23Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33802936 2026-09-15T15:28:42Z portal_1197 item_type_3 month_year_09_2026

Data for Band structure interpolation using optimized local orbitals from linear-scaling density functional theory Laura E. Ratcliff (1603720) Gareth J. Conduit (8956982) Nicholas Hine (7188104) Peter D. Haynes (1304352) Density functionals Density matrices Carbon nanotubes Brillouin zones Migrated from ePrints Several approaches to linear-scaling density functional theory (LS-DFT) that seek to achieve accuracy equivalent to plane-wave methods do so by optimizing in situ a set of local orbitals in terms of which the density matrix can be accurately expressed. These local orbitals, which can also accurately represent the canonical Kohn-Sham orbitals, qualitatively resemble the maximally localized Wannier functions employed in band structure interpolation. As LS-DFT methods are increasingly being used in real-world applications demanding accurate band structures, it is natural to question the extent to which these optimized local orbitals can provide sufficient accuracy. In this paper, we present and compare, in principle and in practice, two methods for obtaining band structures. We apply these to a (10, 0) carbon nanotube as an example. By comparing with the results from a traditional plane-wave pseudopotential calculation, the optimized local orbitals are found to provide an excellent description of the occupied bands and some low-lying unoccupied bands, with consistent agreement across the Brillouin zone. However free-electron-like states derived from weakly bound states independent of the σ and π orbitals can only be found if additional local orbitals are included.<br><br>Data record consists of a zip archive containing a readme file and two sub-folders containing raw data in .dat , .cell and .param format. The two sub-folders are as follows: castep/ Contains the input files used to generate the CASTEP reference data. onetep/ Contains the input files used to generate all of the ONETEP data, where filenames are labelled with the number of repeat CNT units, val (cond) indicates a valence (conduction) calculation and the suffixes follow a similar labelling convention to that employed in the manuscript. 2018-03-28T00:00:00Z Dataset Dataset 10.82444/warw.33802936.v1 https://figshare.com/articles/dataset/Data_for_Band_structure_interpolation_using_optimized_local_orbitals_from_linear-scaling_density_functional_theory/33802936 CC BY 4.0