Mixed Basis Sets for Atomic Calculations
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 t...
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| Online Access: | https://www.mdpi.com/2218-2004/7/3/92 |
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doaj-af3cc7ad7b4b43e49604eab3cf94d13a2020-11-25T01:32:42ZengMDPI AGAtoms2218-20042019-09-01739210.3390/atoms7030092atoms7030092Mixed Basis Sets for Atomic CalculationsMikhail Kozlov0Ilya Tupitsyn1Petersburg Nuclear Physics Institute of NRC “Kurchatov Institute”, 188300 Gatchina, RussiaPetersburg Nuclear Physics Institute of NRC “Kurchatov Institute”, 188300 Gatchina, RussiaMany 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.https://www.mdpi.com/2218-2004/7/3/92B-splinesconfiguration interactionDirac-Fock and virtual orbitals |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Mikhail Kozlov Ilya Tupitsyn |
| spellingShingle |
Mikhail Kozlov Ilya Tupitsyn Mixed Basis Sets for Atomic Calculations Atoms B-splines configuration interaction Dirac-Fock and virtual orbitals |
| author_facet |
Mikhail Kozlov Ilya Tupitsyn |
| author_sort |
Mikhail Kozlov |
| title |
Mixed Basis Sets for Atomic Calculations |
| title_short |
Mixed Basis Sets for Atomic Calculations |
| title_full |
Mixed Basis Sets for Atomic Calculations |
| title_fullStr |
Mixed Basis Sets for Atomic Calculations |
| title_full_unstemmed |
Mixed Basis Sets for Atomic Calculations |
| title_sort |
mixed basis sets for atomic calculations |
| publisher |
MDPI AG |
| series |
Atoms |
| issn |
2218-2004 |
| publishDate |
2019-09-01 |
| description |
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. |
| topic |
B-splines configuration interaction Dirac-Fock and virtual orbitals |
| url |
https://www.mdpi.com/2218-2004/7/3/92 |
| work_keys_str_mv |
AT mikhailkozlov mixedbasissetsforatomiccalculations AT ilyatupitsyn mixedbasissetsforatomiccalculations |
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1725080319343722496 |