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  

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Control Number  

joongbu:657773