Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Fast and robust all-electron density functional theory calculations in
  solids using orthogonalized enriched finite elements   We present a computationally efficient approach to perform systematically
convergent real-space all-electron Kohn-Sham DFT calculations for solids using
an enriched finite element (FE) basis. The enriched FE basis is constructed by
augmenting the classical FE basis with atom-centered numerical basis functions,
comprising of atomic solutions to the Kohn-Sham problem. Notably, to improve
the conditioning, we orthogonalize the enrichment functions with respect to the
classical FE basis, without sacrificing the locality of the resultant basis. In
addition to improved conditioning, this orthogonalization procedure also
renders the overlap matrix block-diagonal, greatly simplifying its inversion.
Subsequently, we use a Chebyshev polynomial based filtering technique to
efficiently compute the occupied eigenspace in each self-consistent field
iteration. We demonstrate the accuracy and efficiency of the proposed approach
on periodic unit-cells and supercells. The benchmark studies show a staggering
$130\times$ speedup of the orthogonalized enriched FE basis over the classical
FE basis. We also present a comparison of the orthogonalized enriched FE basis
with the LAPW+lo basis, both in terms of accuracy and efficiency. Notably, we
demonstrate that the orthogonalized enriched FE basis can handle large system
sizes of $\sim$10,000 electrons.

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The categories of this paper are: supr-con
6
The categories of this paper are: astro-ph
30
The categories of this paper are: q-alg
13
The categories of this paper are: quant-ph
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The categories of this paper are: atom-ph
29
The categories of this paper are: funct-an
7
The categories of this paper are: hep-th
1
The categories of this paper are: cs
23
The categories of this paper are: solv-int
18
The categories of this paper are: econ
20
The categories of this paper are: acc-phys
9
The categories of this paper are: nlin
16
The categories of this paper are: stat
5
The categories of this paper are: gr-qc
21
The categories of this paper are: adap-org
22
The categories of this paper are: chao-dyn