Transferability of the LRSH-AK high-density parameter

Determine whether the optimal high-density parameter c_hd in the LRSH-AK range-separation function is transferable across different systems when targeting ionization potentials.

Background

The locally range-separated hybrid with the two-parameter LRSH-AK range-separation function uses a range-separation parameter \tilde{\mu} and an additional high-density parameter c_hd. In the neon calculations, \tilde{\mu} is selected to reproduce the valence ionization potential, while c_hd is selected to align the 1s orbital energy with the experimental 1s ionization edge.

Comparisons with earlier applications suggest that the optimal \tilde{\mu} value for LRSH calculations targeting ionization potentials transfers reasonably well between systems. The paper does not establish whether the analogous optimal c_hd value has the same transferability, leaving its behavior across different systems unresolved.

References

Comparison with previous works suggests that the optimal value for the parameter $\tilde{\mu}$ for LRSH when targeting IPs is well transferable from systems to systems. However, the transferability of the optimal value of the parameter $c_{\text{hd}$ is an open question.

— Linear-response time-dependent density-functional theory with local range separation: Core and valence resonances of the neon atom  (2608.14052 - Gog et al., 14 Aug 2026) in Section 3, Results and discussion, paragraph following the discussion of the LRSH-AK orbital energies