Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Density sensitivity of empirical functionals   Empirical fitting of parameters in approximate density functionals is common.
Such fits conflate errors in the self-consistent density with errors in the
energy functional, but density-corrected DFT (DC-DFT) separates these two. We
illustrate with catastrophic failures of a toy functional applied to $H_2^+$ at
varying bond lengths, where the standard fitting procedure misses the exact
functional; Grimme's D3 fit to noncovalent interactions, which can be
contaminated by large density errors such as in the WATER27 and B30 datasets;
and double-hybrids trained on self-consistent densities, which can perform
poorly on systems with density-driven errors. In these cases, more accurate
results are found at no additional cost, by using Hartree-Fock (HF) densities
instead of self-consistent densities. For binding energies of small water
clusters, errors are greatly reduced. Range-separated hybrids with 100\% HF at
large distances suffer much less from this effect.

22
The categories of this paper are: chao-dyn
10
The categories of this paper are: q-bio
1
The categories of this paper are: cs
33
The categories of this paper are: plasm-ph
7
The categories of this paper are: hep-th
23
The categories of this paper are: solv-int
29
The categories of this paper are: funct-an
19
The categories of this paper are: eess
34
The categories of this paper are: chem-ph
25
The categories of this paper are: patt-sol
37
The categories of this paper are: supr-con
9
The categories of this paper are: nlin
11
The categories of this paper are: hep-lat
26
The categories of this paper are: bayes-an
17
The categories of this paper are: q-fin
5
The categories of this paper are: gr-qc