{"title":"线性响应函数 $$chi (\\textbf{r}, \\textbf{r}^{'})$$ :另一种视角","authors":"Samir Kenouche, Jorge I. Martínez-Araya","doi":"10.1007/s10910-024-01578-9","DOIUrl":null,"url":null,"abstract":"<div><p>In this paper, we propose a conceptual approach to assign a “mathematical meaning” to the non-local function <span>\\(\\chi (\\textbf{r}, \\mathbf{r'})\\)</span>. 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 <span>\\(\\langle \\chi ^{\\xi }_{r'} \\vert \\)</span> is the linear functional that corresponds to any ket <span>\\(\\vert \\psi \\rangle \\)</span>, the value <span>\\(\\langle \\textbf{r}' \\vert \\psi \\rangle \\)</span>. In condensed writing <span>\\(\\langle \\chi ^{\\xi }_{r'} \\vert \\, \\langle \\textbf{r} \\vert \\psi \\rangle = \\langle \\textbf{r}' \\vert \\psi \\rangle \\)</span>, 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 <span>\\(\\psi (\\textbf{r})\\)</span> at the point <span>\\(\\textbf{r}'\\)</span>. It is worth noting that <span>\\(\\langle \\chi ^{\\xi }_{r'} \\vert \\)</span> is not an operator in the sense that when it is applied on a ket, it produces a number <span>\\(\\psi (\\textbf{r} = \\textbf{r}')\\)</span> and not a ket. The quantity <span>\\(\\chi ^{\\xi }_{r'} (\\textbf{r})\\)</span> proceed as nascent delta function, turning into a real delta function in the limit where <span>\\(\\xi \\rightarrow 0\\)</span>. In this regard, <span>\\(\\chi ^{\\xi }_{r'} (\\textbf{r})\\)</span> acts as a limit of an integral operator kernel in a convolution integration procedure.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 10","pages":"2880 - 2888"},"PeriodicalIF":1.7000,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The linear response function \\\\(\\\\chi (\\\\textbf{r}, \\\\textbf{r}^{'})\\\\): another perspective\",\"authors\":\"Samir Kenouche, Jorge I. Martínez-Araya\",\"doi\":\"10.1007/s10910-024-01578-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this paper, we propose a conceptual approach to assign a “mathematical meaning” to the non-local function <span>\\\\(\\\\chi (\\\\textbf{r}, \\\\mathbf{r'})\\\\)</span>. 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 <span>\\\\(\\\\langle \\\\chi ^{\\\\xi }_{r'} \\\\vert \\\\)</span> is the linear functional that corresponds to any ket <span>\\\\(\\\\vert \\\\psi \\\\rangle \\\\)</span>, the value <span>\\\\(\\\\langle \\\\textbf{r}' \\\\vert \\\\psi \\\\rangle \\\\)</span>. In condensed writing <span>\\\\(\\\\langle \\\\chi ^{\\\\xi }_{r'} \\\\vert \\\\, \\\\langle \\\\textbf{r} \\\\vert \\\\psi \\\\rangle = \\\\langle \\\\textbf{r}' \\\\vert \\\\psi \\\\rangle \\\\)</span>, 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 <span>\\\\(\\\\psi (\\\\textbf{r})\\\\)</span> at the point <span>\\\\(\\\\textbf{r}'\\\\)</span>. It is worth noting that <span>\\\\(\\\\langle \\\\chi ^{\\\\xi }_{r'} \\\\vert \\\\)</span> is not an operator in the sense that when it is applied on a ket, it produces a number <span>\\\\(\\\\psi (\\\\textbf{r} = \\\\textbf{r}')\\\\)</span> and not a ket. The quantity <span>\\\\(\\\\chi ^{\\\\xi }_{r'} (\\\\textbf{r})\\\\)</span> proceed as nascent delta function, turning into a real delta function in the limit where <span>\\\\(\\\\xi \\\\rightarrow 0\\\\)</span>. In this regard, <span>\\\\(\\\\chi ^{\\\\xi }_{r'} (\\\\textbf{r})\\\\)</span> acts as a limit of an integral operator kernel in a convolution integration procedure.</p></div>\",\"PeriodicalId\":648,\"journal\":{\"name\":\"Journal of Mathematical Chemistry\",\"volume\":\"62 10\",\"pages\":\"2880 - 2888\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2024-02-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Mathematical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10910-024-01578-9\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10910-024-01578-9","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
The linear response function \(\chi (\textbf{r}, \textbf{r}^{'})\): another perspective
In this paper, we propose a conceptual approach to assign a “mathematical meaning” to the non-local function \(\chi (\textbf{r}, \mathbf{r'})\). 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 \(\langle \chi ^{\xi }_{r'} \vert \) is the linear functional that corresponds to any ket \(\vert \psi \rangle \), the value \(\langle \textbf{r}' \vert \psi \rangle \). In condensed writing \(\langle \chi ^{\xi }_{r'} \vert \, \langle \textbf{r} \vert \psi \rangle = \langle \textbf{r}' \vert \psi \rangle \), 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 \(\psi (\textbf{r})\) at the point \(\textbf{r}'\). It is worth noting that \(\langle \chi ^{\xi }_{r'} \vert \) is not an operator in the sense that when it is applied on a ket, it produces a number \(\psi (\textbf{r} = \textbf{r}')\) and not a ket. The quantity \(\chi ^{\xi }_{r'} (\textbf{r})\) proceed as nascent delta function, turning into a real delta function in the limit where \(\xi \rightarrow 0\). In this regard, \(\chi ^{\xi }_{r'} (\textbf{r})\) acts as a limit of an integral operator kernel in a convolution integration procedure.
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