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The Journal of Chemical Physics
Article . 2014 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2014
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Ions in solution: Density corrected density functional theory (DC-DFT)

Authors: Kim, Min-Cheol; Sim, Eunji; Burke, Kieron;

Ions in solution: Density corrected density functional theory (DC-DFT)

Abstract

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl− and HO·H2O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

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United States
Related Organizations
Keywords

Models, Molecular, Chemical Physics (physics.chem-ph), Chemical Physics, physics.chem-ph, Molecular, Water, FOS: Physical sciences, Chemical, Condensed Matter - Other Condensed Matter, Engineering, Models, Chemical, Models, cond-mat.other, Physics - Chemical Physics, Physical Sciences, Chemical Sciences, Hydroxides, Computer Simulation, Artifacts, Algorithms, Other Condensed Matter (cond-mat.other)

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    selected citations
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    99
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 1%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
99
Top 1%
Top 10%
Top 10%
Green
bronze