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Bond dissociating limit for the energy of an aggregate of atoms Champion, Thierry
Description
I shall present the mathematical analysis of a limit problem in Density Functional Theory as a small parameter in front of the kinetic energy (the Planck constant) tends to zero, and explain how this relates to a bond dissociating model. This recent work shows that the multi-marginals optimal transport cost with Coulombian electron-electron repulsion may correctly describe the dissociation effect, and how the theme of fractional number of electrons appears naturally in this context, along with many open questions.
Item Metadata
Title |
Bond dissociating limit for the energy of an aggregate of atoms
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Creator | |
Publisher |
Banff International Research Station for Mathematical Innovation and Discovery
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Date Issued |
2019-01-30T11:04
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Description |
I shall present the mathematical analysis of a limit problem in Density Functional Theory as a small parameter in front of the kinetic energy (the Planck constant) tends to zero, and explain how this relates to a bond dissociating model. This recent work shows that the multi-marginals optimal transport cost with Coulombian electron-electron repulsion may correctly describe the dissociation effect, and how the theme of fractional number of electrons appears naturally in this context, along with many open questions.
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Extent |
27.0
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Subject | |
Type | |
File Format |
video/mp4
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Language |
eng
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Notes |
Author affiliation: Université de Toulon
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Series | |
Date Available |
2019-07-30
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Provider |
Vancouver : University of British Columbia Library
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Rights |
Attribution-NonCommercial-NoDerivatives 4.0 International
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DOI |
10.14288/1.0380216
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URI | |
Affiliation | |
Peer Review Status |
Unreviewed
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Scholarly Level |
Researcher
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Rights URI | |
Aggregated Source Repository |
DSpace
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Item Media
Item Citations and Data
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International