Higher-Order Trotter–Suzuki Implementation on Tight Binding Propagation Method for Calculating the Density of States and Optical Conductivity of Disordered Graphene.
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| Title: | Higher-Order Trotter–Suzuki Implementation on Tight Binding Propagation Method for Calculating the Density of States and Optical Conductivity of Disordered Graphene. |
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| Authors: | Subama, Emmistasega1 (AUTHOR), Nurwantoro, Pekik1 (AUTHOR), Santoso, Iman1 (AUTHOR) iman.santoso@ugm.ac.id |
| Source: | Computational Mathematics & Mathematical Physics. Jan2025, Vol. 65 Issue 1, p180-191. 12p. |
| Subjects: | Time-dependent Schrödinger equations, Optical conductivity, Opacity (Optics), Density of states, Fourier transforms |
| Abstract: | We employ a novel numerical method combining the second-order Trotter Suzuki (TS) approximation with the tight-binding propagation method (TBPM) to study disorder in 2D materials. This approach improves the accuracy of solving the time-dependent Schrödinger equation (TDSE) for calculating the density of states (DOS) using the Fourier transform of correlation functions. By embedding the Tight Binding Hamiltonian in the time evolution operator, the method achieves efficient computations. For optical conductivity, we apply the TS approximation within the Kubo formula, utilizing a similar numerical framework. Our results show that the second-order TS approximation enhances the precision of key quantities, with a 20% improvement in the full width at half maximum (FWHM) of the DOS peak and a 43% improvement in the van Hove singularity (vHS) peak. This approach also provides accurate optical conductivity calculations for large-scale 2D systems (1 000 000 atoms), considering disorder from carbon vacancies and hydrogen adatoms. [ABSTRACT FROM AUTHOR] |
| Copyright of Computational Mathematics & Mathematical Physics 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: 183749692 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Higher-Order Trotter–Suzuki Implementation on Tight Binding Propagation Method for Calculating the Density of States and Optical Conductivity of Disordered Graphene. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Subama%2C+Emmistasega%22">Subama, Emmistasega</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Nurwantoro%2C+Pekik%22">Nurwantoro, Pekik</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Santoso%2C+Iman%22">Santoso, Iman</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> iman.santoso@ugm.ac.id</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Computational+Mathematics+%26+Mathematical+Physics%22">Computational Mathematics & Mathematical Physics</searchLink>. Jan2025, Vol. 65 Issue 1, p180-191. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Time-dependent+Schrödinger+equations%22">Time-dependent Schrödinger equations</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+conductivity%22">Optical conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Opacity+%28Optics%29%22">Opacity (Optics)</searchLink><br /><searchLink fieldCode="DE" term="%22Density+of+states%22">Density of states</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier+transforms%22">Fourier transforms</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: We employ a novel numerical method combining the second-order Trotter Suzuki (TS) approximation with the tight-binding propagation method (TBPM) to study disorder in 2D materials. This approach improves the accuracy of solving the time-dependent Schrödinger equation (TDSE) for calculating the density of states (DOS) using the Fourier transform of correlation functions. By embedding the Tight Binding Hamiltonian in the time evolution operator, the method achieves efficient computations. For optical conductivity, we apply the TS approximation within the Kubo formula, utilizing a similar numerical framework. Our results show that the second-order TS approximation enhances the precision of key quantities, with a 20% improvement in the full width at half maximum (FWHM) of the DOS peak and a 43% improvement in the van Hove singularity (vHS) peak. This approach also provides accurate optical conductivity calculations for large-scale 2D systems (1 000 000 atoms), considering disorder from carbon vacancies and hydrogen adatoms. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Computational Mathematics & Mathematical Physics 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: 10.1134/S0965542524701872 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 180 Subjects: – SubjectFull: Time-dependent Schrödinger equations Type: general – SubjectFull: Optical conductivity Type: general – SubjectFull: Opacity (Optics) Type: general – SubjectFull: Density of states Type: general – SubjectFull: Fourier transforms Type: general Titles: – TitleFull: Higher-Order Trotter–Suzuki Implementation on Tight Binding Propagation Method for Calculating the Density of States and Optical Conductivity of Disordered Graphene. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Subama, Emmistasega – PersonEntity: Name: NameFull: Nurwantoro, Pekik – PersonEntity: Name: NameFull: Santoso, Iman IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 01 Text: Jan2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 09655425 Numbering: – Type: volume Value: 65 – Type: issue Value: 1 Titles: – TitleFull: Computational Mathematics & Mathematical Physics Type: main |
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