Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Á. Rubio, H. Koch
{"title":"分子极化子的耦合簇理论:改变基态和激发态","authors":"Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Á. Rubio, H. Koch","doi":"10.1103/physrevx.10.041043","DOIUrl":null,"url":null,"abstract":"We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects in ground and excited states. Using this theory, we show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules. We propose a strategy to lift electronic degeneracies and induce modifications in the ground state potential energy surface close to a conical intersection.","PeriodicalId":8439,"journal":{"name":"arXiv: Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2020-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"83","resultStr":"{\"title\":\"Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States\",\"authors\":\"Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Á. Rubio, H. Koch\",\"doi\":\"10.1103/physrevx.10.041043\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects in ground and excited states. Using this theory, we show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules. We propose a strategy to lift electronic degeneracies and induce modifications in the ground state potential energy surface close to a conical intersection.\",\"PeriodicalId\":8439,\"journal\":{\"name\":\"arXiv: Chemical Physics\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2020-05-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"83\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv: Chemical Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1103/physrevx.10.041043\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv: Chemical Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1103/physrevx.10.041043","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects in ground and excited states. Using this theory, we show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules. We propose a strategy to lift electronic degeneracies and induce modifications in the ground state potential energy surface close to a conical intersection.