Open Access
Journal of Chemical Physics, volume 150, issue 6, pages 61103
Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations
Publication type: Journal Article
Publication date: 2019-02-11
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian. Starting from the well-known zeroth-order regular approximation, further steps are taken to get rid of its nonlinearity in the potential, ending up with a simple formulation with easily computable integrals that can seamlessly work with any traditional electronic structure method. Molecular tests show a good accuracy of this approximation.
Citations by journals
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1
2
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Theoretical Chemistry Accounts
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Theoretical Chemistry Accounts
2 publications, 20%
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Journal of Molecular Structure
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Journal of Molecular Structure
2 publications, 20%
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Journal of Organic Chemistry
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Journal of Organic Chemistry
1 publication, 10%
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Journal of Chemical Physics
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Journal of Chemical Physics
1 publication, 10%
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Journal of Molecular Liquids
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Journal of Molecular Liquids
1 publication, 10%
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Organometallics
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Organometallics
1 publication, 10%
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Annual Reports in Computational Chemistry
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Annual Reports in Computational Chemistry
1 publication, 10%
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Russian Journal of General Chemistry
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Russian Journal of General Chemistry
1 publication, 10%
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1
2
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Citations by publishers
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1
2
3
4
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Elsevier
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Elsevier
4 publications, 40%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
2 publications, 20%
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Springer Nature
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Springer Nature
2 publications, 20%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 10%
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Pleiades Publishing
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Pleiades Publishing
1 publication, 10%
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1
2
3
4
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Laikov D. Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations // Journal of Chemical Physics. 2019. Vol. 150. No. 6. p. 61103.
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Laikov D. Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations // Journal of Chemical Physics. 2019. Vol. 150. No. 6. p. 61103.
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TY - JOUR
DO - 10.1063/1.5082231
UR - https://doi.org/10.1063%2F1.5082231
TI - Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations
T2 - Journal of Chemical Physics
AU - Laikov, Dimitri
PY - 2019
DA - 2019/02/11 00:00:00
PB - American Institute of Physics (AIP)
SP - 61103
IS - 6
VL - 150
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2019_Laikov,
author = {Dimitri Laikov},
title = {Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations},
journal = {Journal of Chemical Physics},
year = {2019},
volume = {150},
publisher = {American Institute of Physics (AIP)},
month = {feb},
url = {https://doi.org/10.1063%2F1.5082231},
number = {6},
pages = {61103},
doi = {10.1063/1.5082231}
}
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Laikov, Dimitri. “Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations.” Journal of Chemical Physics, vol. 150, no. 6, Feb. 2019, p. 61103. https://doi.org/10.1063%2F1.5082231.
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