The local kinetic energy density revisited

Kinetic energy density (KED) plays a fundamental role in density functional theory, chemical bonding, etc. As a basic quantity, its definition is ambiguous, which will inevitably exert unpredictable adverse effects on application. We derive another form of local total energy density (ED) and KED bas...

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Bibliographic Details
Published inNew journal of physics Vol. 22; no. 10; pp. 103050 - 103061
Main Author Jiang, Hao
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.10.2020
Subjects
Ambiguity
ambiguity of KED
Chemical bonds
Density functional theory
Energy distribution
Flux density
Kinetic energy
long-range interactions
perturbation
Perturbation theory
Physics
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Summary:Kinetic energy density (KED) plays a fundamental role in density functional theory, chemical bonding, etc. As a basic quantity, its definition is ambiguous, which will inevitably exert unpredictable adverse effects on application. We derive another form of local total energy density (ED) and KED based on the perturbation theory. Contrary to popular belief, our study reveals that energy is only distributed inside the potential well and exactly fills the entire potential well. It seems that the ambiguity of the quantum definition of total ED is eliminable by the stability of energy distribution, and there is a one-to-one correspondence between this form of KED and total ED. As a result, the ambiguity of the KED is also eliminable. Moreover, this new form of local KED 'selectively' agrees well with the key regions of other commonly used ones. However, it is much less localized than other forms. Its locality features imply that it may provide a native way to describe the strong correlation and the van der Waals interactions.
Bibliography:NJP2-100138.R1
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/abbf5d