Basis set representation of the electron density at an atomic nucleus
(2010) In Journal of Chemical Physics 133(14).- Abstract
- In this paper a detailed investigation of the basis set convergence for the calculation of relativistic electron densities at the position of finite-sized atomic nuclei is presented. The development of Gauss-type basis sets for such electron densities is reported and the effect of different contraction schemes is studied. Results are then presented for picture-change corrected calculations based on the Douglas-Kroll-Hess Hamiltonian. Moreover, the role of electron correlation, the effect of the numerical integration accuracy in density functional calculations, and the convergence with respect to the order of the Douglas-Kroll-Hess Hamiltonian and the picture-change-transformed property operator are studied. (C) 2010 American Institute of... (More)
- In this paper a detailed investigation of the basis set convergence for the calculation of relativistic electron densities at the position of finite-sized atomic nuclei is presented. The development of Gauss-type basis sets for such electron densities is reported and the effect of different contraction schemes is studied. Results are then presented for picture-change corrected calculations based on the Douglas-Kroll-Hess Hamiltonian. Moreover, the role of electron correlation, the effect of the numerical integration accuracy in density functional calculations, and the convergence with respect to the order of the Douglas-Kroll-Hess Hamiltonian and the picture-change-transformed property operator are studied. (C) 2010 American Institute of Physics. [doi:10.1063/1.3491239] (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1720780
- author
- Mastalerz, Remigius ; Widmark, Per-Olof LU ; Roos, Björn LU ; Lindh, Roland and Reiher, Markus
- organization
- publishing date
- 2010
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 133
- issue
- 14
- article number
- 144111
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000283200400014
- scopus:77958110109
- pmid:20949991
- ISSN
- 0021-9606
- DOI
- 10.1063/1.3491239
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 575d1ec8-29b0-4118-84ad-63aa3f0135c1 (old id 1720780)
- date added to LUP
- 2016-04-01 10:48:15
- date last changed
- 2023-01-17 23:27:50
@article{575d1ec8-29b0-4118-84ad-63aa3f0135c1,
abstract = {{In this paper a detailed investigation of the basis set convergence for the calculation of relativistic electron densities at the position of finite-sized atomic nuclei is presented. The development of Gauss-type basis sets for such electron densities is reported and the effect of different contraction schemes is studied. Results are then presented for picture-change corrected calculations based on the Douglas-Kroll-Hess Hamiltonian. Moreover, the role of electron correlation, the effect of the numerical integration accuracy in density functional calculations, and the convergence with respect to the order of the Douglas-Kroll-Hess Hamiltonian and the picture-change-transformed property operator are studied. (C) 2010 American Institute of Physics. [doi:10.1063/1.3491239]}},
author = {{Mastalerz, Remigius and Widmark, Per-Olof and Roos, Björn and Lindh, Roland and Reiher, Markus}},
issn = {{0021-9606}},
language = {{eng}},
number = {{14}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Basis set representation of the electron density at an atomic nucleus}},
url = {{http://dx.doi.org/10.1063/1.3491239}},
doi = {{10.1063/1.3491239}},
volume = {{133}},
year = {{2010}},
}