Fast calculation of retarded potentials in multi-domain TDDFT Article Swipe
Matan Shapira
,
Vitaliy Lomakin
,
Amir Boag
,
Amir Natan
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2311.15429
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2311.15429
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron density is considered to be spatially separable, which is suitable for systems that include several molecules or nano-particles. The formulation is based on splitting the domain of interest into sub-domains and calculating the time dependent retarded potentials from each sub-domain separately. The computations are accelerated by using the fast Fourier transform and parallelization. We demonstrate this formulation by solving the orbitals dynamics in systems of two molecules at varied distances. We first show that for small distances we get exactly the results that are expected from non-retarded potentials, we then show that for large distances between sub-domains we observe substantial retardation effects.
Related Topics
Concepts
Time-dependent density functional theory
Atomic orbital
Density functional theory
Context (archaeology)
Fourier transform
Domain (mathematical analysis)
Computation
Frequency domain
Statistical physics
Time domain
Physics
Separable space
Electron
Computational physics
Computer science
Mathematics
Algorithm
Quantum mechanics
Mathematical analysis
Paleontology
Computer vision
Biology
Metadata
- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/2311.15429
- https://arxiv.org/pdf/2311.15429
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4389116018
All OpenAlex metadata
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https://openalex.org/W4389116018Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.48550/arxiv.2311.15429Digital Object Identifier
- Title
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Fast calculation of retarded potentials in multi-domain TDDFTWork title
- Type
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preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-11-26Full publication date if available
- Authors
-
Matan Shapira, Vitaliy Lomakin, Amir Boag, Amir NatanList of authors in order
- Landing page
-
https://arxiv.org/abs/2311.15429Publisher landing page
- PDF URL
-
https://arxiv.org/pdf/2311.15429Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://arxiv.org/pdf/2311.15429Direct OA link when available
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Time-dependent density functional theory, Atomic orbital, Density functional theory, Context (archaeology), Fourier transform, Domain (mathematical analysis), Computation, Frequency domain, Statistical physics, Time domain, Physics, Separable space, Electron, Computational physics, Computer science, Mathematics, Algorithm, Quantum mechanics, Mathematical analysis, Paleontology, Computer vision, BiologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.systems | 42, 94 |
| abstract_inverted_index.dynamics | 92 |
| abstract_inverted_index.effects. | 132 |
| abstract_inverted_index.electron | 14, 30 |
| abstract_inverted_index.expected | 115 |
| abstract_inverted_index.interest | 58 |
| abstract_inverted_index.orbitals | 91 |
| abstract_inverted_index.retarded | 9, 66 |
| abstract_inverted_index.suitable | 40 |
| abstract_inverted_index.dependent | 22, 65 |
| abstract_inverted_index.distances | 107, 125 |
| abstract_inverted_index.efficient | 4 |
| abstract_inverted_index.generated | 11 |
| abstract_inverted_index.molecules | 46, 97 |
| abstract_inverted_index.potential | 10 |
| abstract_inverted_index.real-time | 20 |
| abstract_inverted_index.spatially | 36 |
| abstract_inverted_index.splitting | 54 |
| abstract_inverted_index.transform | 81 |
| abstract_inverted_index.(RT-TDDFT) | 26 |
| abstract_inverted_index.considered | 33 |
| abstract_inverted_index.distances. | 100 |
| abstract_inverted_index.functional | 24 |
| abstract_inverted_index.potentials | 67 |
| abstract_inverted_index.presented. | 28 |
| abstract_inverted_index.separable, | 37 |
| abstract_inverted_index.sub-domain | 70 |
| abstract_inverted_index.accelerated | 75 |
| abstract_inverted_index.calculating | 62 |
| abstract_inverted_index.calculation | 5 |
| abstract_inverted_index.demonstrate | 85 |
| abstract_inverted_index.formulation | 1, 50, 87 |
| abstract_inverted_index.potentials, | 118 |
| abstract_inverted_index.retardation | 131 |
| abstract_inverted_index.separately. | 71 |
| abstract_inverted_index.sub-domains | 60, 127 |
| abstract_inverted_index.substantial | 130 |
| abstract_inverted_index.computations | 73 |
| abstract_inverted_index.non-retarded | 117 |
| abstract_inverted_index.time-dependent | 13 |
| abstract_inverted_index.electromagnetic | 8 |
| abstract_inverted_index.nano-particles. | 48 |
| abstract_inverted_index.parallelization. | 83 |
| cited_by_percentile_year | |
| countries_distinct_count | 0 |
| institutions_distinct_count | 4 |
| citation_normalized_percentile |