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The variational two-electron reduced...

Rubin, Nicholas C.

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The variational two-electron reduced-density-matrix method for extended systems.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	The variational two-electron reduced-density-matrix method for extended systems./
作者:	Rubin, Nicholas C.
面頁冊數:	113 p.
附註:	Source: Dissertation Abstracts International, Volume: 77-08(E), Section: B.
Contained By:	Dissertation Abstracts International77-08B(E).
標題:	Physical chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10052891
ISBN:	9781339564852

The variational two-electron reduced-density-matrix method for extended systems.
Rubin, Nicholas C.

The variational two-electron reduced-density-matrix method for extended systems. - 113 p.

Source: Dissertation Abstracts International, Volume: 77-08(E), Section: B.

Thesis (Ph.D.)--The University of Chicago, 2016.

In this thesis we develop the variational two-electron reduced-density-matrix method for extended systems. Extended systems are represented in two ways: i) lattice models describing the dominant valence electronic structure with periodic boundaries to account for their extended nature and ii) a crystalline-orbital basis built from atomic orbitals using the generalization of molecular orbital theory to polymers.

ISBN: 9781339564852Subjects--Topical Terms:

1981412
Physical chemistry.

The variational two-electron reduced-density-matrix method for extended systems.
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245 1 4 $a The variational two-electron reduced-density-matrix method for extended systems.
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500 $a Source: Dissertation Abstracts International, Volume: 77-08(E), Section: B.
500 $a Adviser: David A. Mazziotti.
502 $a Thesis (Ph.D.)--The University of Chicago, 2016.
520 $a In this thesis we develop the variational two-electron reduced-density-matrix method for extended systems. Extended systems are represented in two ways: i) lattice models describing the dominant valence electronic structure with periodic boundaries to account for their extended nature and ii) a crystalline-orbital basis built from atomic orbitals using the generalization of molecular orbital theory to polymers.
520 $a The first part of this thesis (Ch. 3--4) examines the performance of the variational 2-RDM method on lattice systems with tunable electron correlation. The first of these systems is the classic Hubbard model with linear and ladder lattice topologies. Because electron correlation functions, such as charge- and spin-ordering, are linear functions of the 2-RDM, the difference in electronic structure between one- and quasi-one-dimensional systems is accurately characterized. The second model contains only two-body interactions and is unique among typical spin models in that it does not have a mean-field reference wave function. The ground state wave functions from all Hamiltonians in the model have the same 1-electron reduced density matrix; consequently, one-electron theories are largely inapplicable. The superconducting eta-pairing ground states make the model a unique tool for demonstrating the necessary N-representability in highly correlated environments.
520 $a The second part of this thesis (Ch. 5--6) develops a formalism for modeling materials by solving the full Schrodinger equation. Crystalline-orbital Hartree-Fock provides a set of orbitals and integral tensors for the variational 2-RDM method. We demonstrate that time-reversal symmetry, which is implicitly included in position space electronic structure calculations, must be explicitly included as an N-representability constraint on the 2-RDM when using a momentum space basis. The necessity of these equality constraints is demonstrated by the accurate recovery of the binding energy of two polymers and the symmetry of their natural orbital occupations.
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