Abstract
In the context of a full-potential orbital-free approach for the modeling of multi-atomic systems we investigated the dependence of the cohesive energies and bulk elastic modules of the large nanosystems Cn (n is up to 4096 atoms), Aln (n is up to 23,328 atoms) and tin (n is up to 2160 atoms). It was shown that the cohesive energies and elastic modules tend towards bulk crystal values at n ≈ 3000 for Cn systems, at n ≈ 1500 for Tin and at n ≈ 20,000 for Aln. The execution time for one energy iteration for Ti23328 was only 23 min.
Highlights
In our recent work [15] we described an orbital-free full-potential (OF-FP) approach that works without pseudopotentials and demonstrated that it is possible to use this approach for modeling atomic systems on the basis of single-atomic kinetic potentials obtained from KS calculations
We describe the OF-FP approach developed for large multi-atomic systems and demonstrate how it is suitable for objects comprising thousands of atoms
Using the examples of carbon, aluminum and titanium we demonstrated that our OF6
Summary
The orbital-free (OF) approach as a version of the density functional theory could present an alternative to the KS method The advantage of this approach is obvious: operating only with an electronic density instead of numerous wave functions, it allows for sharply increasing the speed of calculations and the inclusion of a huge number of atoms. Works by other researchers (see, for example, reviews and original papers [9,10,11,12]) were applied to some simple molecules and solids All of these works were based on the use of special pseudopotentials, with most of them trying to use the TF and W approximations for the kinetic energy in different combinations. We describe the OF-FP approach developed for large multi-atomic systems and demonstrate how it is suitable for objects comprising thousands of atoms
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