TY - JOUR
T1 - The linear response function χ(r,r′)
T2 - another perspective
AU - Kenouche, Samir
AU - Martínez-Araya, Jorge I.
N1 - Publisher Copyright:
© The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.
PY - 2024/2/22
Y1 - 2024/2/22
N2 - 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.
AB - 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.
KW - Conceptual DFT
KW - Dirac distribution
KW - Linear response function
UR - http://www.scopus.com/inward/record.url?scp=85185519943&partnerID=8YFLogxK
U2 - 10.1007/s10910-024-01578-9
DO - 10.1007/s10910-024-01578-9
M3 - Article
AN - SCOPUS:85185519943
SN - 0259-9791
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
ER -