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Self-consistent Ab Initio Embedding Results for Real Materials.
Self-consistent Ab Initio Embedding Results for Real Materials.
상세정보
- 자료유형
- 학위논문
- Control Number
- 0017162836
- International Standard Book Number
- 9798382739694
- Dewey Decimal Classification Number
- 530
- Main Entry-Personal Name
- Yu, Runxue.
- Publication, Distribution, etc. (Imprint
- [S.l.] : University of Michigan., 2024
- Publication, Distribution, etc. (Imprint
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- Physical Description
- 135 p.
- General Note
- Source: Dissertations Abstracts International, Volume: 85-12, Section: B.
- General Note
- Advisor: Gull, Emanuel.
- Dissertation Note
- Thesis (Ph.D.)--University of Michigan, 2024.
- Summary, Etc.
- 요약This thesis focuses on applying self-consistent embedding methods to strongly correlated materials. The ab initio simulation of periodic solids with strong correlation is an active area of research, since reliable parameter-free methods exist only for weakly correlated solids, which are less suitable where the independent electron approximation fails. We report a calculation framework from a fully self-consistent parameter-free ab initio self-energy embedding theory (SEET) consisting of a weakly correlated environment (treated at the level of GW) and strongly correlated orbitals (treated with Exact Diagonalization). Unlike previous work, the theory does not require any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Importantly, our method is applied to real materials with not only transition metal \uD835\uDC51 orbitals but also rare-earth element \uD835\uDC53 orbitals to obtain information about the spectral function and thermodynamic properties, which can be compared with experimental measurement. Real materials of my interest are the parent compound of a recent discovered superconductors, namely NdNiO2 , whose intrinsic mechanism remain as a hot topic in condensed matter. Analysis of these materials includes, besides spectral function, the optical properties of the solids, which are related directly to the experimental observations.
- Subject Added Entry-Topical Term
- Condensed matter physics.
- Subject Added Entry-Topical Term
- Physics.
- Subject Added Entry-Topical Term
- Thermodynamics.
- Subject Added Entry-Topical Term
- Materials science.
- Index Term-Uncontrolled
- Self-consistent embedding methods
- Index Term-Uncontrolled
- Real material calculation
- Index Term-Uncontrolled
- Self-energy embedding theory
- Index Term-Uncontrolled
- GW approximation
- Index Term-Uncontrolled
- Neodymium nickelates
- Added Entry-Corporate Name
- University of Michigan Physics
- Host Item Entry
- Dissertations Abstracts International. 85-12B.
- Electronic Location and Access
- 로그인을 한후 보실 수 있는 자료입니다.
- Control Number
- joongbu:657773
MARC
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■00520250211152101
■006m o d
■007cr#unu||||||||
■020 ▼a9798382739694
■035 ▼a(MiAaPQ)AAI31349026
■035 ▼a(MiAaPQ)umichrackham005507
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a530
■1001 ▼aYu, Runxue.
■24510▼aSelf-consistent Ab Initio Embedding Results for Real Materials.
■260 ▼a[S.l.]▼bUniversity of Michigan. ▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a135 p.
■500 ▼aSource: Dissertations Abstracts International, Volume: 85-12, Section: B.
■500 ▼aAdvisor: Gull, Emanuel.
■5021 ▼aThesis (Ph.D.)--University of Michigan, 2024.
■520 ▼aThis thesis focuses on applying self-consistent embedding methods to strongly correlated materials. The ab initio simulation of periodic solids with strong correlation is an active area of research, since reliable parameter-free methods exist only for weakly correlated solids, which are less suitable where the independent electron approximation fails. We report a calculation framework from a fully self-consistent parameter-free ab initio self-energy embedding theory (SEET) consisting of a weakly correlated environment (treated at the level of GW) and strongly correlated orbitals (treated with Exact Diagonalization). Unlike previous work, the theory does not require any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Importantly, our method is applied to real materials with not only transition metal \uD835\uDC51 orbitals but also rare-earth element \uD835\uDC53 orbitals to obtain information about the spectral function and thermodynamic properties, which can be compared with experimental measurement. Real materials of my interest are the parent compound of a recent discovered superconductors, namely NdNiO2 , whose intrinsic mechanism remain as a hot topic in condensed matter. Analysis of these materials includes, besides spectral function, the optical properties of the solids, which are related directly to the experimental observations.
■590 ▼aSchool code: 0127.
■650 4▼aCondensed matter physics.
■650 4▼aPhysics.
■650 4▼aThermodynamics.
■650 4▼aMaterials science.
■653 ▼aSelf-consistent embedding methods
■653 ▼aReal material calculation
■653 ▼aSelf-energy embedding theory
■653 ▼aGW approximation
■653 ▼aNeodymium nickelates
■690 ▼a0605
■690 ▼a0611
■690 ▼a0794
■690 ▼a0348
■71020▼aUniversity of Michigan▼bPhysics.
■7730 ▼tDissertations Abstracts International▼g85-12B.
■790 ▼a0127
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17162836▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
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