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Mixed basis sets for atomic calculations. / Kozlov, Mikhail; Tupitsyn, Ilya.

In: Atoms, Vol. 7, No. 3, 92, 01.09.2020.

Research output: Contribution to journal › Article › peer-review

Harvard

Kozlov, M & Tupitsyn, I 2020, 'Mixed basis sets for atomic calculations', Atoms, vol. 7, no. 3, 92. https://doi.org/10.3390/ATOMS7030092

APA

Kozlov, M., & Tupitsyn, I. (2020). Mixed basis sets for atomic calculations. Atoms, 7(3), [92]. https://doi.org/10.3390/ATOMS7030092

Vancouver

Kozlov M, Tupitsyn I. Mixed basis sets for atomic calculations. Atoms. 2020 Sep 1;7(3). 92. https://doi.org/10.3390/ATOMS7030092

Author

Kozlov, Mikhail ; Tupitsyn, Ilya. / Mixed basis sets for atomic calculations. In: Atoms. 2020 ; Vol. 7, No. 3.

BibTeX

@article{523589c9eb2641199b6b3778b007a3c4,
title = "Mixed basis sets for atomic calculations",
abstract = "Many numerical methods of atomic calculations use one-electron basis sets. These basis sets must meet rather contradictory requirements. On the one hand, they must include physically justified orbitals, such as Dirac-Fock ones, for the one-electron states with high occupation numbers. On the other hand, they must ensure rapid convergence of the calculations in respect to the size of the basis set. It is difficult to meet these requirements using a single set of orbitals, while merging different subsets may lead to linear dependence and other problems. We suggest a simple unitary operator that allows such merging without aforementioned complications. We demonstrated robustness of the method on the examples of Fr and Au.",
keywords = "B-splines, Configuration interaction, Dirac-Fock and virtual orbitals",
author = "Mikhail Kozlov and Ilya Tupitsyn",
note = "Funding Information: Author Contributions: Both authors equally contributed. Funding: This research was funded by the Russian Science Foundation Grant No. 19-12-00157. Acknowledgments: We are grateful to Yuri Demidov for useful discussions and for help with the tests. Conflicts of Interest: The authors declare no conflict of interest. Publisher Copyright: {\textcopyright} 2019 by the authors. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",
year = "2020",
month = sep,
day = "1",
doi = "10.3390/ATOMS7030092",
language = "English",
volume = "7",
journal = "Atoms",
issn = "2218-2004",
publisher = "MDPI AG",
number = "3",

}

RIS

TY - JOUR

T1 - Mixed basis sets for atomic calculations

AU - Kozlov, Mikhail

AU - Tupitsyn, Ilya

N1 - Funding Information: Author Contributions: Both authors equally contributed. Funding: This research was funded by the Russian Science Foundation Grant No. 19-12-00157. Acknowledgments: We are grateful to Yuri Demidov for useful discussions and for help with the tests. Conflicts of Interest: The authors declare no conflict of interest. Publisher Copyright: © 2019 by the authors. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/9/1

Y1 - 2020/9/1

N2 - Many numerical methods of atomic calculations use one-electron basis sets. These basis sets must meet rather contradictory requirements. On the one hand, they must include physically justified orbitals, such as Dirac-Fock ones, for the one-electron states with high occupation numbers. On the other hand, they must ensure rapid convergence of the calculations in respect to the size of the basis set. It is difficult to meet these requirements using a single set of orbitals, while merging different subsets may lead to linear dependence and other problems. We suggest a simple unitary operator that allows such merging without aforementioned complications. We demonstrated robustness of the method on the examples of Fr and Au.

AB - Many numerical methods of atomic calculations use one-electron basis sets. These basis sets must meet rather contradictory requirements. On the one hand, they must include physically justified orbitals, such as Dirac-Fock ones, for the one-electron states with high occupation numbers. On the other hand, they must ensure rapid convergence of the calculations in respect to the size of the basis set. It is difficult to meet these requirements using a single set of orbitals, while merging different subsets may lead to linear dependence and other problems. We suggest a simple unitary operator that allows such merging without aforementioned complications. We demonstrated robustness of the method on the examples of Fr and Au.

KW - B-splines

KW - Configuration interaction

KW - Dirac-Fock and virtual orbitals

UR - http://www.scopus.com/inward/record.url?scp=85088436858&partnerID=8YFLogxK

U2 - 10.3390/ATOMS7030092

DO - 10.3390/ATOMS7030092

M3 - Article

AN - SCOPUS:85088436858

VL - 7

JO - Atoms

JF - Atoms

SN - 2218-2004

IS - 3

M1 - 92

ER -

ID: 74018953