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Improvements in energy decomposition...

Horn, Paul Richard.

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Improvements in energy decomposition analysis for single determinant methods.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Improvements in energy decomposition analysis for single determinant methods./
Author:	Horn, Paul Richard.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2015,
Description:	206 p.
Notes:	Source: Dissertation Abstracts International, Volume: 77-03(E), Section: B.
Contained By:	Dissertation Abstracts International77-03B(E).
Subject:	Physical chemistry. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3733390
ISBN:	9781339216652

Improvements in energy decomposition analysis for single determinant methods.
Horn, Paul Richard.

Improvements in energy decomposition analysis for single determinant methods. - Ann Arbor : ProQuest Dissertations & Theses, 2015 - 206 p.

Source: Dissertation Abstracts International, Volume: 77-03(E), Section: B.

Thesis (Ph.D.)--University of California, Berkeley, 2015.

This thesis is concerned with the decomposition of intermolecular interaction energies computed by Hartree-Fock theory or Kohn-Sham density functional theory into physically meaningful contributions. While there is no unique way to perform this energy decomposition analysis (EDA), such methods can be judged based on formal properties, physical content, and descriptive power. Throughout this work we assess and address the weaknesses of the Absolutely Localized Molecular Orbital (ALMO) energy decomposition scheme to develop a new scheme with terms describing five distinct physical contributions: permanent electrostatics, Pauli repulsion, exchange-correlation, polarization, and charge transfer. This scheme moreover has many desirable formal properties, satisfying all of the criteria for a good EDA method that we outline in the introduction.

ISBN: 9781339216652Subjects--Topical Terms:

1981412
Physical chemistry.

Improvements in energy decomposition analysis for single determinant methods.
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100 1 $a Horn, Paul Richard. $3 3281214
245 1 0 $a Improvements in energy decomposition analysis for single determinant methods.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2015
300 $a 206 p.
500 $a Source: Dissertation Abstracts International, Volume: 77-03(E), Section: B.
500 $a Adviser: Martin Head-Gordon.
502 $a Thesis (Ph.D.)--University of California, Berkeley, 2015.
520 $a This thesis is concerned with the decomposition of intermolecular interaction energies computed by Hartree-Fock theory or Kohn-Sham density functional theory into physically meaningful contributions. While there is no unique way to perform this energy decomposition analysis (EDA), such methods can be judged based on formal properties, physical content, and descriptive power. Throughout this work we assess and address the weaknesses of the Absolutely Localized Molecular Orbital (ALMO) energy decomposition scheme to develop a new scheme with terms describing five distinct physical contributions: permanent electrostatics, Pauli repulsion, exchange-correlation, polarization, and charge transfer. This scheme moreover has many desirable formal properties, satisfying all of the criteria for a good EDA method that we outline in the introduction.
590 $a School code: 0028.
650 4 $a Physical chemistry. $3 1981412
690 $a 0494
710 2 $a University of California, Berkeley. $b Chemistry. $3 1674000
773 0 $t Dissertation Abstracts International $g 77-03B(E).
790 $a 0028
791 $a Ph.D.
792 $a 2015
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3733390