Academic Journal
Coupling all-electron full-potential density functional theory with grid-based continuum embeddings.
| Τίτλος: | Coupling all-electron full-potential density functional theory with grid-based continuum embeddings. |
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| Συγγραφείς: | Filser, Jakob, Bainglass, Edan, Reuter, Karsten, Andreussi, Oliviero |
| Πηγή: | Journal of Chemical Physics; 10/28/2025, Vol. 163 Issue 16, p1-16, 16p |
| Θεματικοί όροι: | Density functional theory, Electrochemistry, Catalysis, Electrolytes, Modular programming |
| Περίληψη: | Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and other applications. To extend the simulation of diverse systems and properties, the implementation of continuum embedding models into the Environ library adopts a modular programming paradigm, offering a flexible interface for communication with various DFT programs. The speed and scalability of the current implementation rely on a smooth definition of the key physical properties of the atomistic system, in particular, of its electronic density. This has hindered the coupling of Environ with all-electron simulation packages, as the sharp electron density peaks near atomic nuclei are difficult to represent on regular grids. In this work, we introduce a novel smoothing scheme that transforms atom-centered electron densities into a regular grid representation while preserving the accuracy of electrostatic calculations. This approach enables a minimal and generic interface, facilitating seamless interoperability between Environ and all-electron DFT programs. We demonstrate this development through the coupling of Environ with the FHI-aims package and present benchmark simulations that validate the proposed method. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Chemical Physics is the property of American Institute of Physics 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.) | |
| Βάση Δεδομένων: | Complementary Index |
| FullText | Links: – Type: other Text: Availability: 0 |
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| Header | DbId: edb DbLabel: Complementary Index An: 189039977 RelevancyScore: 1023 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 1023.09112548828 |
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| Items | – Name: Title Label: Title Group: Ti Data: Coupling all-electron full-potential density functional theory with grid-based continuum embeddings. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Filser%2C+Jakob%22">Filser, Jakob</searchLink><br /><searchLink fieldCode="AR" term="%22Bainglass%2C+Edan%22">Bainglass, Edan</searchLink><br /><searchLink fieldCode="AR" term="%22Reuter%2C+Karsten%22">Reuter, Karsten</searchLink><br /><searchLink fieldCode="AR" term="%22Andreussi%2C+Oliviero%22">Andreussi, Oliviero</searchLink> – Name: TitleSource Label: Source Group: Src Data: Journal of Chemical Physics; 10/28/2025, Vol. 163 Issue 16, p1-16, 16p – Name: Subject Label: Subject Terms Group: Su Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Electrochemistry%22">Electrochemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysis%22">Catalysis</searchLink><br /><searchLink fieldCode="DE" term="%22Electrolytes%22">Electrolytes</searchLink><br /><searchLink fieldCode="DE" term="%22Modular+programming%22">Modular programming</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and other applications. To extend the simulation of diverse systems and properties, the implementation of continuum embedding models into the Environ library adopts a modular programming paradigm, offering a flexible interface for communication with various DFT programs. The speed and scalability of the current implementation rely on a smooth definition of the key physical properties of the atomistic system, in particular, of its electronic density. This has hindered the coupling of Environ with all-electron simulation packages, as the sharp electron density peaks near atomic nuclei are difficult to represent on regular grids. In this work, we introduce a novel smoothing scheme that transforms atom-centered electron densities into a regular grid representation while preserving the accuracy of electrostatic calculations. This approach enables a minimal and generic interface, facilitating seamless interoperability between Environ and all-electron DFT programs. We demonstrate this development through the coupling of Environ with the FHI-aims package and present benchmark simulations that validate the proposed method. [ABSTRACT FROM AUTHOR] – Name: Abstract Label: Group: Ab Data: <i>Copyright of Journal of Chemical Physics is the property of American Institute of Physics 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: 10.1063/5.0288363 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 16 StartPage: 1 Subjects: – SubjectFull: Density functional theory Type: general – SubjectFull: Electrochemistry Type: general – SubjectFull: Catalysis Type: general – SubjectFull: Electrolytes Type: general – SubjectFull: Modular programming Type: general Titles: – TitleFull: Coupling all-electron full-potential density functional theory with grid-based continuum embeddings. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Filser, Jakob – PersonEntity: Name: NameFull: Bainglass, Edan – PersonEntity: Name: NameFull: Reuter, Karsten – PersonEntity: Name: NameFull: Andreussi, Oliviero IsPartOfRelationships: – BibEntity: Dates: – D: 28 M: 10 Text: 10/28/2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 00219606 Numbering: – Type: volume Value: 163 – Type: issue Value: 16 Titles: – TitleFull: Journal of Chemical Physics Type: main |
| ResultId | 1 |