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Ionization Potential Improved Consistent Density Functional Theory
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Ionization Potential Improved Consistent Density Functional Theory. |
| 개인저자 | Jin, Yifan. |
| 단체저자명 | University of Florida. Chemistry. |
| 발행사항 | [S.l.]: University of Florida., 2017. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2017. |
| 형태사항 | 112 p. |
| 기본자료 저록 | Dissertation Abstracts International 79-11B(E). Dissertation Abstract International |
| ISBN | 9780438120624 |
| 학위논문주기 | Thesis (Ph.D.)--University of Florida, 2017. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 79-11(E), Section: B.
|
| 요약 | One of the most challenging problems in electronic structure theory is to calculate the correlation energy. The two-particle ab initio methods such as many-body perturbation theory or coupled-cluster theory are derived rigorously and could calcu |
| 요약 | The two-particle coupled-cluster theory, however, could be transformed into the one-particle form, that is, the correlation orbital theory (COT). And the eigenvalues of the one-particle operator in this theory equal to the vertical ionization po |
| 요약 | The fundamental aim of this project is to emulate the correlated orbital theory using the standard Kohn-Sham DFT methods, that is, to create the new density functionals of which the orbital energies are good approximations of the ionization pote |
| 요약 | This study will demonstrate that this kind of density functional can be constructed efficiently using the traditional exchange and correlation functionals already developed. And the orbital energies can be fitted using the simple water molecule. |
| 일반주제명 | Physical chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
