{"title":"激发核能级光谱学","authors":"C. Draxl, C. Cocchi","doi":"10.1107/s1574870720003341","DOIUrl":null,"url":null,"abstract":"We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framework. Employing the Bethe-Salpeter equation, we address excitations from different absorption edges in a broad range of material classes, analyzing exciton binding strengths and character. We also discuss when the supercell core-hole approach is likely to fail.","PeriodicalId":338076,"journal":{"name":"International Tables for Crystallography","volume":"6 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2017-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"exciting core-level spectroscopy\",\"authors\":\"C. Draxl, C. Cocchi\",\"doi\":\"10.1107/s1574870720003341\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framework. Employing the Bethe-Salpeter equation, we address excitations from different absorption edges in a broad range of material classes, analyzing exciton binding strengths and character. We also discuss when the supercell core-hole approach is likely to fail.\",\"PeriodicalId\":338076,\"journal\":{\"name\":\"International Tables for Crystallography\",\"volume\":\"6 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2017-09-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Tables for Crystallography\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/s1574870720003341\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Tables for Crystallography","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/s1574870720003341","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
We delineate an ab initio approach for obtaining x-ray absorption spectra as provided by many-body perturbation theory, together with its realization within an all-electron framework. Employing the Bethe-Salpeter equation, we address excitations from different absorption edges in a broad range of material classes, analyzing exciton binding strengths and character. We also discuss when the supercell core-hole approach is likely to fail.