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Subsystem density functional theory for molecules and solids
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Genova, Alessandro. Subsystem density functional theory for molecules and solids. Retrieved from https://doi.org/doi:10.7282/T3NP27T9

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TitleSubsystem density functional theory for molecules and solids
NameGenova, Alessandro (author); Pavanello, Michele (chair); Piotrowiak, Piotr (internal member); Huskey, Phil (internal member); Maitra, Neepa (outside member); Rutgers University; Graduate School - Newark
Date Created2018
Other Date2018-05 (degree)
SubjectChemistry, Density functionals
Extent1 online resource (ix, 91 p. : ill.)
DescriptionThe 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.
NotePh.D.
NoteIncludes bibliographical references
Noteby Alessandro Genova
Genretheses, ETD doctoral
Persistent URLhttps://doi.org/doi:10.7282/T3NP27T9
Languageeng
CollectionGraduate School - Newark Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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