Deformed natural orbitals for ab initio calculations.
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| Title: | Deformed natural orbitals for ab initio calculations. |
|---|---|
| Authors: | Scalesi, A.1 (AUTHOR) alberto.scalesi@gmail.com, Duguet, T.1,2 (AUTHOR), Frosini, M.3 (AUTHOR), Somà, V.1 (AUTHOR) |
| Source: | European Physical Journal A -- Hadrons & Nuclei. Jan2025, Vol. 61 Issue 1, p1-18. 18p. |
| Subjects: | Ab-initio calculations, Spherical functions, Natural orbitals, Harmonic oscillators, Heavy nuclei, Wave functions |
| Abstract: | The rapid development of ab initio nuclear structure methods towards doubly open-shell nuclei, heavy nuclei and greater accuracy occurs at the price of evermore increased computational costs, especially RAM and CPU time. While most of the numerical simulations are carried out by expanding relevant operators and wave functions on the spherical harmonic oscillator basis, alternative one-body bases offering advantages in terms of computational efficiency have recently been investigated. In particular, the so-called natural basis used in combination with symmetry-conserving methods applicable to doubly closed-shell nuclei has proven beneficial in this respect. The present work examines the performance of the natural basis in the context of symmetry-breaking many-body calculations enabling the description of superfluid and deformed open-shell nuclei at polynomial cost with system's size. First, it is demonstrated that the advantage observed for closed-shell nuclei carries over to open-shell ones. A detailed investigation of natural-orbital wave functions provides useful insight to support this finding and to explain the superiority of the natural basis over alternative ones. Second, it is shown that the use of natural orbitals combined with importance-truncation techniques leads to an even greater gain in terms of computational costs. The present results pave the way for the systematic use of natural-orbital bases in future implementations of non-perturbative many-body methods. [ABSTRACT FROM AUTHOR] |
| Copyright of European Physical Journal A -- Hadrons & Nuclei is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 183072510 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Deformed natural orbitals for ab initio calculations. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Scalesi%2C+A%2E%22">Scalesi, A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> alberto.scalesi@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Duguet%2C+T%2E%22">Duguet, T.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Frosini%2C+M%2E%22">Frosini, M.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Somà%2C+V%2E%22">Somà, V.</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22European+Physical+Journal+A+--+Hadrons+%26+Nuclei%22">European Physical Journal A -- Hadrons & Nuclei</searchLink>. Jan2025, Vol. 61 Issue 1, p1-18. 18p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Spherical+functions%22">Spherical functions</searchLink><br /><searchLink fieldCode="DE" term="%22Natural+orbitals%22">Natural orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Harmonic+oscillators%22">Harmonic oscillators</searchLink><br /><searchLink fieldCode="DE" term="%22Heavy+nuclei%22">Heavy nuclei</searchLink><br /><searchLink fieldCode="DE" term="%22Wave+functions%22">Wave functions</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The rapid development of ab initio nuclear structure methods towards doubly open-shell nuclei, heavy nuclei and greater accuracy occurs at the price of evermore increased computational costs, especially RAM and CPU time. While most of the numerical simulations are carried out by expanding relevant operators and wave functions on the spherical harmonic oscillator basis, alternative one-body bases offering advantages in terms of computational efficiency have recently been investigated. In particular, the so-called natural basis used in combination with symmetry-conserving methods applicable to doubly closed-shell nuclei has proven beneficial in this respect. The present work examines the performance of the natural basis in the context of symmetry-breaking many-body calculations enabling the description of superfluid and deformed open-shell nuclei at polynomial cost with system's size. First, it is demonstrated that the advantage observed for closed-shell nuclei carries over to open-shell ones. A detailed investigation of natural-orbital wave functions provides useful insight to support this finding and to explain the superiority of the natural basis over alternative ones. Second, it is shown that the use of natural orbitals combined with importance-truncation techniques leads to an even greater gain in terms of computational costs. The present results pave the way for the systematic use of natural-orbital bases in future implementations of non-perturbative many-body methods. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of European Physical Journal A -- Hadrons & Nuclei is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1140/epja/s10050-024-01466-5 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 18 StartPage: 1 Subjects: – SubjectFull: Ab-initio calculations Type: general – SubjectFull: Spherical functions Type: general – SubjectFull: Natural orbitals Type: general – SubjectFull: Harmonic oscillators Type: general – SubjectFull: Heavy nuclei Type: general – SubjectFull: Wave functions Type: general Titles: – TitleFull: Deformed natural orbitals for ab initio calculations. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Scalesi, A. – PersonEntity: Name: NameFull: Duguet, T. – PersonEntity: Name: NameFull: Frosini, M. – PersonEntity: Name: NameFull: Somà, V. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 01 Text: Jan2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 14346001 Numbering: – Type: volume Value: 61 – Type: issue Value: 1 Titles: – TitleFull: European Physical Journal A -- Hadrons & Nuclei Type: main |
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