Abstract
In this paper, we propose a conceptual approach to assign a “mathematical meaning” to the non-local function χ(r,r′). Mathematical evaluation of this kernel remains difficult since it is a function depending on six Cartesian coordinates. The idea behind this approach is to look for a limit process in order to explore mathematically this non-local function. According to our approach, the bra ⟨χr′ξ| is the linear functional that corresponds to any ket |ψ⟩, the value ⟨r′|ψ⟩. In condensed writing ⟨χr′ξ|⟨r|ψ⟩=⟨r′|ψ⟩, and this is achieved by exploiting the sifting property of the delta function that gives it the sense of a measure, i.e. measuring the value of ψ(r) at the point r′. It is worth noting that ⟨χr′ξ| is not an operator in the sense that when it is applied on a ket, it produces a number ψ(r=r′) and not a ket. The quantity χr′ξ(r) proceed as nascent delta function, turning into a real delta function in the limit where ξ→0. In this regard, χr′ξ(r) acts as a limit of an integral operator kernel in a convolution integration procedure.
| Original language | English |
|---|---|
| Journal | Journal of Mathematical Chemistry |
| Early online date | 22 Feb 2024 |
| DOIs | |
| Publication status | E-pub ahead of print - 22 Feb 2024 |
Keywords
- Conceptual DFT
- Dirac distribution
- Linear response function
ASJC Scopus subject areas
- General Chemistry
- Applied Mathematics
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