Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states : Example of the lithium atom
(2022) In Journal of Chemical Physics 157(24).- Abstract
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining a long-range Hartree-Fock exchange potential and kernel with a short-range potential and kernel from a local density-functional approximation, and the time-dependent locally range-separated hybrid (TDLRSH) scheme, which uses a local range-separation parameter. To efficiently perform the calculations, we formulate a spin-unrestricted linear-response Sternheimer approach in a non-orthogonal B-spline basis set using appropriate frequency-dependent boundary conditions. We illustrate this... (More)
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining a long-range Hartree-Fock exchange potential and kernel with a short-range potential and kernel from a local density-functional approximation, and the time-dependent locally range-separated hybrid (TDLRSH) scheme, which uses a local range-separation parameter. To efficiently perform the calculations, we formulate a spin-unrestricted linear-response Sternheimer approach in a non-orthogonal B-spline basis set using appropriate frequency-dependent boundary conditions. We illustrate this approach on the Li atom, which suggests that TDRSH and TDLRSH are adequate simple methods for estimating the single-electron photoionization spectra of open-shell systems.
(Less)
- author
- Toulouse, Julien ; Schwinn, Karno ; Zapata, Felipe LU ; Levitt, Antoine ; Cancès, Éric and Luppi, Eleonora
- organization
- publishing date
- 2022-12
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 157
- issue
- 24
- article number
- 244104
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- scopus:85145424720
- pmid:36586976
- ISSN
- 0021-9606
- DOI
- 10.1063/5.0134645
- language
- English
- LU publication?
- yes
- id
- 3485ee3a-747b-44ed-9511-0320dbf96754
- date added to LUP
- 2023-01-16 15:00:54
- date last changed
- 2025-06-13 12:10:42
@article{3485ee3a-747b-44ed-9511-0320dbf96754,
abstract = {{<p>We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining a long-range Hartree-Fock exchange potential and kernel with a short-range potential and kernel from a local density-functional approximation, and the time-dependent locally range-separated hybrid (TDLRSH) scheme, which uses a local range-separation parameter. To efficiently perform the calculations, we formulate a spin-unrestricted linear-response Sternheimer approach in a non-orthogonal B-spline basis set using appropriate frequency-dependent boundary conditions. We illustrate this approach on the Li atom, which suggests that TDRSH and TDLRSH are adequate simple methods for estimating the single-electron photoionization spectra of open-shell systems.</p>}},
author = {{Toulouse, Julien and Schwinn, Karno and Zapata, Felipe and Levitt, Antoine and Cancès, Éric and Luppi, Eleonora}},
issn = {{0021-9606}},
language = {{eng}},
number = {{24}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states : Example of the lithium atom}},
url = {{http://dx.doi.org/10.1063/5.0134645}},
doi = {{10.1063/5.0134645}},
volume = {{157}},
year = {{2022}},
}