DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Kim, Woo Youn | - |
dc.contributor.advisor | 김우연 | - |
dc.contributor.author | Kim, Jaewook | - |
dc.date.accessioned | 2021-05-11T19:40:51Z | - |
dc.date.available | 2021-05-11T19:40:51Z | - |
dc.date.issued | 2019 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=886208&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/283416 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 화학과, 2019.2,[vi, 124 p. :] | - |
dc.description.abstract | The density functional theory is an electronic structure calculation method widely used in chemical, physical and material science research. Since the Kohn-Sham density functional calculation uses an effective one-electron equation to get information of a multi-electron system, not only is it possible to obtain accurate results with a relatively small computational cost but also provides a molecular orbital description familiar to the chemist. However, conventional exchange-correlation functionals are not possible to give the correct orbital because of a self-interaction error, more generally a delocalization error. In this dissertation, we introduce the characteristics of the Kohn-Sham exchange-correlation potential and orbitals. Based on this we propose two different electronic structure calculation methods. First, we investigate the characteristics of the Kohn-Sham orbitals obtained by using a local exact-exchange potential and introduce the new excited state calculation method using those orbital. Finally, we introduce a localized orbital scaling correction method which utilizes orbital-dependent correction terms to solve the delocalization error. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | Density functional theory▼atime-dependent density functional theory▼aself-interaction error▼ahybrid functional▼areal-space method | - |
dc.subject | 밀도 범함수 이론▼a시간 의존 밀도 범함수 이론▼a자가 상호 작용 오류▼a혼성 범함수▼a실공간 방법론 | - |
dc.title | Development of electronic structure theory using the characteristics of Kohn-Sham potential | - |
dc.title.alternative | 콘-샴 퍼텐셜의 특성을 이용한 전자 구조 이론 개발 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :화학과, | - |
dc.contributor.alternativeauthor | 김재욱 | - |
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