Second-Order Perturbative Correction to State-Specific, Excited-State Mean Field Theory- [electronic resource]
Second-Order Perturbative Correction to State-Specific, Excited-State Mean Field Theory- [electronic resource]
- 자료유형
- 학위논문파일 국외
- 최종처리일시
- 20240214100444
- ISBN
- 9798380111508
- DDC
- 542
- 저자명
- Clune, Rachel A.
- 서명/저자
- Second-Order Perturbative Correction to State-Specific, Excited-State Mean Field Theory - [electronic resource]
- 발행사항
- [S.l.]: : University of California, Berkeley., 2023
- 발행사항
- Ann Arbor : : ProQuest Dissertations & Theses,, 2023
- 형태사항
- 1 online resource(166 p.)
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-02, Section: B.
- 주기사항
- Advisor: Neuscamman, Eric.
- 학위논문주기
- Thesis (Ph.D.)--University of California, Berkeley, 2023.
- 사용제한주기
- This item must not be sold to any third party vendors.
- 초록/해제
- 요약Obtaining predictions for the energies of electronic excited states, especially charge transfer states, is still a challenge in the field of electronic structure theory. Charge transfer states often play an important role in the function of solar cells and organic semiconductors, and having an accurate computational model for their energetics that is not computationally expensive is crucial for the development of new technologies that rely on the existence of these states. In this dissertation, two contributions towards this goal are discussed. First, the formulation of a state-specific perturbative method with a relatively low computational complexity of O(N5) is described. The approximations made to reduce the scaling from its original complexity of O(N7) had very little impact on the results of the method and it was shown that it provided accurate energetic predictions for valence and charge transfer excitations of small molecules. Next, this perturbative method was analyzed for its accuracy using a benchmarking set of 105 singlet valence excited states. Through this study it was found that, with regularization, the method can perform even better than many higher-scaling theories and can provide a warning for when a state being studied cannot be mainly described by single excitations. The demonstrated accuracy of the method combined with its relatively low computational cost makes it a promising theory that will be useful in its own right and which can act as a springboard for the development of even more sophisticated excited-state-specific correlation methods.
- 일반주제명
- Computational chemistry.
- 일반주제명
- Chemistry.
- 일반주제명
- Physical chemistry.
- 키워드
- Benchmarking
- 키워드
- Electronic
- 키워드
- Charge transfer
- 기타저자
- University of California, Berkeley Chemistry
- 기본자료저록
- Dissertations Abstracts International. 85-02B.
- 기본자료저록
- Dissertation Abstract International
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.