{"title":"含时密度泛函理论中的精确交换-相关势:用台阶和峰值编排电子","authors":"D. Dar, L. Lacombe, N. Maitra","doi":"10.1063/5.0096627","DOIUrl":null,"url":null,"abstract":"The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximation. We review what has been learned about these features in the exact exchange–correlation potential of time-dependent density functional theory in the past decade or so and implications for the performance of simulations when electrons are driven far from any ground state.","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":" ","pages":""},"PeriodicalIF":6.1000,"publicationDate":"2022-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks\",\"authors\":\"D. Dar, L. Lacombe, N. Maitra\",\"doi\":\"10.1063/5.0096627\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximation. We review what has been learned about these features in the exact exchange–correlation potential of time-dependent density functional theory in the past decade or so and implications for the performance of simulations when electrons are driven far from any ground state.\",\"PeriodicalId\":72559,\"journal\":{\"name\":\"Chemical physics reviews\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":6.1000,\"publicationDate\":\"2022-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical physics reviews\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0096627\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical physics reviews","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0096627","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks
The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximation. We review what has been learned about these features in the exact exchange–correlation potential of time-dependent density functional theory in the past decade or so and implications for the performance of simulations when electrons are driven far from any ground state.