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Subsystem density functional theory for molecules and solids
Descriptive
TitleInfo
Title
Subsystem density functional theory for molecules and solids
SubTitle
theory, development, applications
Name
(type = personal)
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Genova
NamePart
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Alessandro
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Alessandro Genova
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author
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Pavanello
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Michele
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Michele Pavanello
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Advisory Committee
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chair
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Piotrowiak
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Piotr
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Piotr Piotrowiak
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Advisory Committee
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internal member
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Huskey
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Phil
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Phil Huskey
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Advisory Committee
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internal member
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Maitra
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Neepa
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Neepa Maitra
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Advisory Committee
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outside member
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Rutgers University
Role
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degree grantor
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Graduate School - Newark
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Text
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theses
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2018
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2018-05
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2018
Place
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xx
Language
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eng
Abstract
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The Kohn–Sham formulation of density functional theory (KS-DFT) is the most widely employed electronic structure method in the fields of chemistry, physics, and materials science. This is largely due to the fact that KS-DFT produces models of remarkable accuracy and predictive capability with a relatively low computational cost that scales as $O(N^3)$ with respect to the size of system. As researchers strive to simulate larger and more realistic systems, even the convenient scaling of KS-DFT becomes a bottleneck. Subsystem DFT is a popular emph{divide and conquer} formulation of DFT, where the system is divided into a set of weakly coupled fragments, that is naturally suited for a massively parallel implementations, and has a computational cost that scales linearly with the system size. In this dissertation an extension of subsystem DFT for periodic systems is derived, and a flexible, high performing, massively parallel implementation of the theory is included in a new open-source simulation package: embedded Quantum Espresso (eQE). The applicability of the method is then assessed in several applications, spanning from the interaction between molecules and surfaces, to molecular dynamics of liquids.
Subject
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Topic
Chemistry
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Title
Rutgers University Electronic Theses and Dissertations
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ETD_8921
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electronic resource
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application/pdf
InternetMediaType
text/xml
Extent
1 online resource (ix, 91 p. : ill.)
Note
(type = degree)
Ph.D.
Note
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Includes bibliographical references
Subject
(authority = ETD-LCSH)
Topic
Density functionals
Note
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by Alessandro Genova
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Title
Graduate School - Newark Electronic Theses and Dissertations
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rucore10002600001
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NjNbRU
Identifier
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doi:10.7282/T3NP27T9
Genre
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ETD doctoral
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Rights
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The author owns the copyright to this work.
RightsHolder
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Name
FamilyName
Genova
GivenName
Alessandro
Role
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Type
Permission or license
DateTime
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2018-04-18 17:09:48
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Alessandro Genova
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Affiliation
Rutgers University. Graduate School - Newark
AssociatedObject
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Author Agreement License
Detail
I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
Copyright
Status
Copyright protected
Availability
Status
Open
Reason
Permission or license
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Technical
RULTechMD
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windows xp
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1.5
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2018-05-06T22:21:47
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2018-05-06T22:21:47
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