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Self-consistent Ab Initio Embedding ...

Yu, Runxue,

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Self-consistent Ab Initio Embedding Results for Real Materials /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Self-consistent Ab Initio Embedding Results for Real Materials // Runxue Yu.
作者:	Yu, Runxue,
面頁冊數:	1 electronic resource (135 pages)
附註:	Source: Dissertations Abstracts International, Volume: 85-12, Section: B.
Contained By:	Dissertations Abstracts International85-12B.
標題:	Condensed matter physics. -
電子資源:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31349026
ISBN:	9798382739694

Self-consistent Ab Initio Embedding Results for Real Materials /
Yu, Runxue,

Self-consistent Ab Initio Embedding Results for Real Materials /Runxue Yu. - 1 electronic resource (135 pages)

Source: Dissertations Abstracts International, Volume: 85-12, Section: B.

This 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.

English

ISBN: 9798382739694Subjects--Topical Terms:

3173567
Condensed matter physics.
Subjects--Index Terms:

Self-consistent embedding methods

Self-consistent Ab Initio Embedding Results for Real Materials /
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520 $a This 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.
546 $a English
590 $a School code: 0127
650 4 $a Condensed matter physics. $3 3173567
650 4 $a Physics. $3 516296
650 4 $a Thermodynamics. $3 517304
650 4 $a Materials science. $3 543314
653 $a Self-consistent embedding methods
653 $a Real material calculation
653 $a Self-energy embedding theory
653 $a GW approximation
653 $a Neodymium nickelates
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690 $a 0611
690 $a 0794
690 $a 0348
710 2 $a University of Michigan. $b Physics. $e degree granting institution. $3 3816239
720 1 $a Gull, Emanuel $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 85-12B.
790 $a 0127
791 $a Ph.D.
792 $a 2024
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