{"title":"分子和凝聚态物质中的绝热电子通量。","authors":"R. Resta","doi":"10.1063/5.0087883","DOIUrl":null,"url":null,"abstract":"The theory of adiabatic electron transport in a correlated condensed-matter system is rooted in a seminal paper by Niu and Thouless [J. Phys. A: Math. Gen. 17, 2453 (1984)]; I adopt here an analogous logic in order to retrieve the known expression for the adiabatic electronic flux in a molecular system [L. A. Nafie, J. Chem. Phys. 79, 4950 (1983)]. Its derivation here is considerably simpler than those available in the current quantum-chemistry literature; it also explicitly identifies the adiabaticity parameter, in terms of which the adiabatic flux and the electron density are both exact to first order. It is shown that the continuity equation is conserved to the same order. For the sake of completeness, I also briefly outline the relevance of the macroscopic electronic flux to the physics of solids and liquids.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"40 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Adiabatic electronic flux in molecules and in condensed matter.\",\"authors\":\"R. Resta\",\"doi\":\"10.1063/5.0087883\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The theory of adiabatic electron transport in a correlated condensed-matter system is rooted in a seminal paper by Niu and Thouless [J. Phys. A: Math. Gen. 17, 2453 (1984)]; I adopt here an analogous logic in order to retrieve the known expression for the adiabatic electronic flux in a molecular system [L. A. Nafie, J. Chem. Phys. 79, 4950 (1983)]. Its derivation here is considerably simpler than those available in the current quantum-chemistry literature; it also explicitly identifies the adiabaticity parameter, in terms of which the adiabatic flux and the electron density are both exact to first order. It is shown that the continuity equation is conserved to the same order. For the sake of completeness, I also briefly outline the relevance of the macroscopic electronic flux to the physics of solids and liquids.\",\"PeriodicalId\":446961,\"journal\":{\"name\":\"The Journal of chemical physics\",\"volume\":\"40 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-05-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of chemical physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0087883\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of chemical physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0087883","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
相关凝聚态系统中的绝热电子输运理论起源于Niu和Thouless的一篇开创性论文[J]。理论物理。答:数学。创17,2453 (1984)];我在这里采用一种类似的逻辑,以便得到分子系统中绝热电子通量的已知表达式[L]。A. Nafie, J. Chem。物理学报,79,4950(1983)]。它在这里的推导比目前量子化学文献中的推导要简单得多;它还明确地确定了绝热参数,绝热通量和电子密度都精确到一阶。证明了连续性方程是同阶守恒的。为了完整起见,我还简要地概述了宏观电子通量与固体和液体物理学的关系。
Adiabatic electronic flux in molecules and in condensed matter.
The theory of adiabatic electron transport in a correlated condensed-matter system is rooted in a seminal paper by Niu and Thouless [J. Phys. A: Math. Gen. 17, 2453 (1984)]; I adopt here an analogous logic in order to retrieve the known expression for the adiabatic electronic flux in a molecular system [L. A. Nafie, J. Chem. Phys. 79, 4950 (1983)]. Its derivation here is considerably simpler than those available in the current quantum-chemistry literature; it also explicitly identifies the adiabaticity parameter, in terms of which the adiabatic flux and the electron density are both exact to first order. It is shown that the continuity equation is conserved to the same order. For the sake of completeness, I also briefly outline the relevance of the macroscopic electronic flux to the physics of solids and liquids.