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Stochastic Electronic Structure Methods for Nano- to Microscale Molecular Complexes
Stochastic Electronic Structure Methods for Nano- to Microscale Molecular Complexes
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211151942
- ISBN
- 9798382774411
- DDC
- 542
- 서명/저자
- Stochastic Electronic Structure Methods for Nano- to Microscale Molecular Complexes
- 발행사항
- [Sl] : University of California, Los Angeles, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 135 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-11, Section: B.
- 주기사항
- Advisor: Neuhauser, Daniel.
- 학위논문주기
- Thesis (Ph.D.)--University of California, Los Angeles, 2024.
- 초록/해제
- 요약Molecular excitons in large extended systems are often not well described by local timedependent density functional theory (TDDFT) due to highly delocalized states with long range electronic coupling. The issue of long-range coupling is made exceptionally more difficult when we consider excitons delocalized over many large molecules in aggregates ranging up to micron scale. In this thesis, we develop a series of electronic structure theory methods leveraging stochastic techniques that enable us to perform higher quality calculations on molecular excitons, and enable us to study extremely large systems in the context of molecular aggregates. We have developed a linear scaling method that can study spectroscopic observables such as the density of states and participation ratio in systems of millions of coupled dye dipoles. For the study of single excitons in large molecular complexes, we have developed a stochastic formalism of the Bethe-Salpeter equation, the linear response formalism that arises from the GW approximation of many-body perturbation theory. Through a series of algorithmic improvements to the method, we have developed new approximations to capture the screened Coulomb interaction at lower computational cost, leading to the study of systems with several thousand electrons.
- 일반주제명
- Computational chemistry
- 일반주제명
- Physical chemistry
- 일반주제명
- Molecular chemistry
- 키워드
- Excitons
- 키워드
- Polariton
- 기타저자
- University of California, Los Angeles Chemistry 0153
- 기본자료저록
- Dissertations Abstracts International. 85-11B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■006m o d
■007cr#unu||||||||
■020 ▼a9798382774411
■035 ▼a(MiAaPQ)AAI31302288
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a542
■1001 ▼aBradbury, Nadine Claire.
■24510▼aStochastic Electronic Structure Methods for Nano- to Microscale Molecular Complexes
■260 ▼a[Sl]▼bUniversity of California, Los Angeles▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a135 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 85-11, Section: B.
■500 ▼aAdvisor: Neuhauser, Daniel.
■5021 ▼aThesis (Ph.D.)--University of California, Los Angeles, 2024.
■520 ▼aMolecular excitons in large extended systems are often not well described by local timedependent density functional theory (TDDFT) due to highly delocalized states with long range electronic coupling. The issue of long-range coupling is made exceptionally more difficult when we consider excitons delocalized over many large molecules in aggregates ranging up to micron scale. In this thesis, we develop a series of electronic structure theory methods leveraging stochastic techniques that enable us to perform higher quality calculations on molecular excitons, and enable us to study extremely large systems in the context of molecular aggregates. We have developed a linear scaling method that can study spectroscopic observables such as the density of states and participation ratio in systems of millions of coupled dye dipoles. For the study of single excitons in large molecular complexes, we have developed a stochastic formalism of the Bethe-Salpeter equation, the linear response formalism that arises from the GW approximation of many-body perturbation theory. Through a series of algorithmic improvements to the method, we have developed new approximations to capture the screened Coulomb interaction at lower computational cost, leading to the study of systems with several thousand electrons.
■590 ▼aSchool code: 0031.
■650 4▼aComputational chemistry
■650 4▼aPhysical chemistry
■650 4▼aMolecular chemistry
■653 ▼aElectronic structure
■653 ▼aExcitons
■653 ▼aMolecular aggregates
■653 ▼aPolariton
■653 ▼aStochastic techniques
■690 ▼a0219
■690 ▼a0494
■690 ▼a0431
■71020▼aUniversity of California, Los Angeles▼bChemistry 0153.
■7730 ▼tDissertations Abstracts International▼g85-11B.
■790 ▼a0031
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17162179▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
