An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
Larsson, Dennis LU and Veryazov, Valera LU
(2023)
In The Journal of chemical physics
159(11).
- Abstract
Multiconfigurational theory, in combination with the embedded cluster approach, is a precise and ab initio approach to describe the electronic structure of solids. In this work, the spectrum of a Ce(III) dopant in YVO4 has been studied by complete active space perturbation theory of the second order (CASPT2), with the host material represented as a set of ab initio model potentials and point-charges. We assess the sensitivity of the spectrum to the size of both the embedded cluster size as well as the size of the electronic basis set. A comparison of our best computational model with experimental results shows that the embedding approach is robust and can accurately model the spectrum of low-concentration dopants in complex host... (More)
Multiconfigurational theory, in combination with the embedded cluster approach, is a precise and ab initio approach to describe the electronic structure of solids. In this work, the spectrum of a Ce(III) dopant in YVO4 has been studied by complete active space perturbation theory of the second order (CASPT2), with the host material represented as a set of ab initio model potentials and point-charges. We assess the sensitivity of the spectrum to the size of both the embedded cluster size as well as the size of the electronic basis set. A comparison of our best computational model with experimental results shows that the embedding approach is robust and can accurately model the spectrum of low-concentration dopants in complex host materials.
(Less)
- author
- Larsson, Dennis
LU
and Veryazov, Valera
LU
- organization
- publishing date
- 2023-09-21
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of chemical physics
- volume
- 159
- issue
- 11
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- pmid:37724731
- scopus:85171810484
- ISSN
- 0021-9606
- DOI
- 10.1063/5.0159246
- language
- English
- LU publication?
- yes
- id
- d1a2de83-ae3a-4625-9c3f-db429ef46135
- date added to LUP
- 2023-09-30 09:51:53
- date last changed
- 2024-04-19 01:48:25
@article{d1a2de83-ae3a-4625-9c3f-db429ef46135,
abstract = {{<p>Multiconfigurational theory, in combination with the embedded cluster approach, is a precise and ab initio approach to describe the electronic structure of solids. In this work, the spectrum of a Ce(III) dopant in YVO4 has been studied by complete active space perturbation theory of the second order (CASPT2), with the host material represented as a set of ab initio model potentials and point-charges. We assess the sensitivity of the spectrum to the size of both the embedded cluster size as well as the size of the electronic basis set. A comparison of our best computational model with experimental results shows that the embedding approach is robust and can accurately model the spectrum of low-concentration dopants in complex host materials.</p>}},
author = {{Larsson, Dennis and Veryazov, Valera}},
issn = {{0021-9606}},
language = {{eng}},
month = {{09}},
number = {{11}},
publisher = {{American Institute of Physics (AIP)}},
series = {{The Journal of chemical physics}},
title = {{An embedded cluster CASPT2 study of the Ce:YVO4 spectrum}},
url = {{http://dx.doi.org/10.1063/5.0159246}},
doi = {{10.1063/5.0159246}},
volume = {{159}},
year = {{2023}},
}