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Higher Accuracy, Lower Cost: Developments in Molecular and Periodic Electronic Structure Theory- [electronic resource]
Higher Accuracy, Lower Cost: Developments in Molecular and Periodic Electronic Structure Theory- [electronic resource]
상세정보
- 자료유형
- 학위논문파일 국외
- 최종처리일시
- 20240214100434
- ISBN
- 9798380380942
- DDC
- 542
- 저자명
- Rettig, Adam.
- 서명/저자
- Higher Accuracy, Lower Cost: Developments in Molecular and Periodic Electronic Structure Theory - [electronic resource]
- 발행사항
- [S.l.]: : University of California, Berkeley., 2023
- 발행사항
- Ann Arbor : : ProQuest Dissertations & Theses,, 2023
- 형태사항
- 1 online resource(168 p.)
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-03, Section: B.
- 주기사항
- Advisor: Head-Gordon, Martin.
- 학위논문주기
- Thesis (Ph.D.)--University of California, Berkeley, 2023.
- 사용제한주기
- This item must not be sold to any third party vendors.
- 초록/해제
- 요약Proper applications of electronic structure theory use the most accurate computational method that is feasible for the system size of interest. Modern electronic structure theory methods therefore seek to maximize the ratio of accuracy to computation time. To improve upon an existing method, one must therefore either increase the accuracy or lower the computational cost. In this work, we present techniques for both. In Chapter 2, we present a study of regularized orbital optimized second order Moller-Plesset theory (OOMP2) and provide an analysis of appropriate empirical parameters across a broad spectrum of chemical systems - yielding a factor of 9 reduction in error over unregularized OOMP2 for certain classes of problems! In Chapter 3, we present a new algorithm utilizing tensor hypercontraction to compute exact exchange for periodic systems including k-point sampling; this approach significantly reduces the computation time and memory usage for hybrid density functional theory (DFT) when large k-point meshes are used. In Chapter 4, we analyze the effect of orbitals in third order Moller-Plesset theory (MP3), showing that DFT orbitals can yield a factor of 3 reduction in error over the more traditional Hartree-Fock orbitals for many applications at no extra computational cost. Finally, in Chapter 5 we utilize MP3 with DFT orbitals to compute reaction energies and reaction rate constants for an experimentally observed reaction and use these to predict the product, which the experiment could only characterize by molecular weight.
- 일반주제명
- Computational chemistry.
- 일반주제명
- Chemistry.
- 일반주제명
- Molecular chemistry.
- 키워드
- Molecular weight
- 기타저자
- University of California, Berkeley Chemistry
- 기본자료저록
- Dissertations Abstracts International. 85-03B.
- 기본자료저록
- Dissertation Abstract International
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520240214100434
■006m o d
■007cr#unu||||||||
■020 ▼a9798380380942
■035 ▼a(MiAaPQ)AAI30490611
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a542
■1001 ▼aRettig, Adam.
■24510▼aHigher Accuracy, Lower Cost: Developments in Molecular and Periodic Electronic Structure Theory▼h[electronic resource]
■260 ▼a[S.l.]:▼bUniversity of California, Berkeley. ▼c2023
■260 1▼aAnn Arbor :▼bProQuest Dissertations & Theses, ▼c2023
■300 ▼a1 online resource(168 p.)
■500 ▼aSource: Dissertations Abstracts International, Volume: 85-03, Section: B.
■500 ▼aAdvisor: Head-Gordon, Martin.
■5021 ▼aThesis (Ph.D.)--University of California, Berkeley, 2023.
■506 ▼aThis item must not be sold to any third party vendors.
■520 ▼aProper applications of electronic structure theory use the most accurate computational method that is feasible for the system size of interest. Modern electronic structure theory methods therefore seek to maximize the ratio of accuracy to computation time. To improve upon an existing method, one must therefore either increase the accuracy or lower the computational cost. In this work, we present techniques for both. In Chapter 2, we present a study of regularized orbital optimized second order Moller-Plesset theory (OOMP2) and provide an analysis of appropriate empirical parameters across a broad spectrum of chemical systems - yielding a factor of 9 reduction in error over unregularized OOMP2 for certain classes of problems! In Chapter 3, we present a new algorithm utilizing tensor hypercontraction to compute exact exchange for periodic systems including k-point sampling; this approach significantly reduces the computation time and memory usage for hybrid density functional theory (DFT) when large k-point meshes are used. In Chapter 4, we analyze the effect of orbitals in third order Moller-Plesset theory (MP3), showing that DFT orbitals can yield a factor of 3 reduction in error over the more traditional Hartree-Fock orbitals for many applications at no extra computational cost. Finally, in Chapter 5 we utilize MP3 with DFT orbitals to compute reaction energies and reaction rate constants for an experimentally observed reaction and use these to predict the product, which the experiment could only characterize by molecular weight.
■590 ▼aSchool code: 0028.
■650 4▼aComputational chemistry.
■650 4▼aChemistry.
■650 4▼aMolecular chemistry.
■653 ▼aDensity functional theory
■653 ▼aElectronic structure
■653 ▼aQuantum chemistry
■653 ▼aMolecular weight
■690 ▼a0219
■690 ▼a0431
■690 ▼a0485
■71020▼aUniversity of California, Berkeley▼bChemistry.
■7730 ▼tDissertations Abstracts International▼g85-03B.
■773 ▼tDissertation Abstract International
■790 ▼a0028
■791 ▼aPh.D.
■792 ▼a2023
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T16932256▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
■980 ▼a202402▼f2024
