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Excited States of Molecules with Den...

Hamed, Samia M.

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Excited States of Molecules with Density Functional Theory and Many Body Perturbation Theory.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Excited States of Molecules with Density Functional Theory and Many Body Perturbation Theory./
Author:	Hamed, Samia M.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	96 p.
Notes:	Source: Dissertations Abstracts International, Volume: 82-05, Section: B.
Contained By:	Dissertations Abstracts International82-05B.
Subject:	Chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28090912
ISBN:	9798691239090

Excited States of Molecules with Density Functional Theory and Many Body Perturbation Theory.
Hamed, Samia M.

Excited States of Molecules with Density Functional Theory and Many Body Perturbation Theory. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 96 p.

Source: Dissertations Abstracts International, Volume: 82-05, Section: B.

Thesis (Ph.D.)--University of California, Berkeley, 2020.

This item must not be sold to any third party vendors.

The accurate prediction of electronic excitation energies in molecules is an area of intense research of significant fundamental interest and is critical for many applications. Today, most excited state calculations use time-dependent density functional theory (TDDFT) in conjunction with an approximate exchange-correlation functional. In this dissertation, I have examined and critically assessed an alternative method for predicting charged and low-lying neutral excitations with similar computational cost: the ab initio Bethe-Salpeter equation (BSE) approach. Rigorously based on many-body Green's function theory but incorporating information from density functional theory, the predictive power of the BSE approach remained at the beginning of this work unexplored for the neutral and charged electronic excitations of organic molecules. Here, the results and implications of several systematic benchmarks are laid out in detail.

ISBN: 9798691239090Subjects--Topical Terms:

516420
Chemistry.
Subjects--Index Terms:

DFT

Excited States of Molecules with Density Functional Theory and Many Body Perturbation Theory.
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245 1 0 $a Excited States of Molecules with Density Functional Theory and Many Body Perturbation Theory.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2020
300 $a 96 p.
500 $a Source: Dissertations Abstracts International, Volume: 82-05, Section: B.
500 $a Advisor: Neaton, Jeffrey B.
502 $a Thesis (Ph.D.)--University of California, Berkeley, 2020.
506 $a This item must not be sold to any third party vendors.
520 $a The accurate prediction of electronic excitation energies in molecules is an area of intense research of significant fundamental interest and is critical for many applications. Today, most excited state calculations use time-dependent density functional theory (TDDFT) in conjunction with an approximate exchange-correlation functional. In this dissertation, I have examined and critically assessed an alternative method for predicting charged and low-lying neutral excitations with similar computational cost: the ab initio Bethe-Salpeter equation (BSE) approach. Rigorously based on many-body Green's function theory but incorporating information from density functional theory, the predictive power of the BSE approach remained at the beginning of this work unexplored for the neutral and charged electronic excitations of organic molecules. Here, the results and implications of several systematic benchmarks are laid out in detail.
590 $a School code: 0028.
650 4 $a Chemistry. $3 516420
650 4 $a Energy. $3 876794
650 4 $a Electrical engineering. $3 649834
650 4 $a Organic chemistry. $3 523952
650 4 $a Molecular chemistry. $3 1071612
653 $a DFT
653 $a Excited states
653 $a GW-BSE
653 $a MBPT
653 $a Ab initio
653 $a Electronic excitation
653 $a Time-dependent density functional theory
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690 $a 0490
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710 2 $a University of California, Berkeley. $b Chemistry. $3 1674000
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856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28090912