Material Type  

 학위논문

 

0016932716

Date and Time of Latest Transaction  

20240214100535

ISBN  

9798379837877

DDC  

540

Author  

Oueis, Yanal.

Title/Author  

Partition Theory - [electronic resource]

Publish Info  

[S.l.] : Purdue University., 2021

Publish Info  

Ann Arbor : ProQuest Dissertations & Theses, 2021

Material Info  

1 online resource(94 p.)

General Note  

Source: Dissertations Abstracts International, Volume: 85-01, Section: B.

General Note  

Advisor: Wasserman, Adam.

학위논문주기  

Thesis (Ph.D.)--Purdue University, 2021.

Restrictions on Access Note  

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

Abstracts/Etc  

요약Partition Theory (PT) is a quantum chemistry method for simplifying a molecular calculation by breaking it down into fragment calculations. This "fragmentation" can lead to more efficient and/or more accurate results. The work in this thesis concerns studying fundamental aspects of PT and exact properties of energy functionals used in PT. We hope that these properties can be used for the development of feasible approximations to PT functionals.We implemented PT so that it can be solved numerically exactly for model systems in 1-D. We used this implementation to study exact properties of the partition potential (a fictitious one-body potential used in PT to recover inter-fragment interactions). Our implementation can be used to study non-interacting and interacting electrons in 1D. We extended PT to systems supporting continuous electronic states (e.g., metals and metal surfaces) and demonstrated this method using a model system in 1D. We derived an exact virial relation for fragment energies and tested it on simple diatomic molecules in 3D. Finally, we studied properties of the partition potentials obtained through numerical inversions of formic acid dimer systems in 3D.

Subject Added Entry-Topical Term  

Chemistry.

Subject Added Entry-Topical Term  

Acids.

Subject Added Entry-Topical Term  

Eigenvalues.

Subject Added Entry-Topical Term  

Energy.

Subject Added Entry-Topical Term  

Electrons.

Subject Added Entry-Topical Term  

Occupations.

Subject Added Entry-Topical Term  

Hydrogen bonds.

Subject Added Entry-Topical Term  

Atomic physics.

Subject Added Entry-Topical Term  

Physics.

Added Entry-Corporate Name  

Purdue University.

Host Item Entry  

Dissertations Abstracts International. 85-01B.

Host Item Entry  

Dissertation Abstract International

Electronic Location and Access  

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소장사항  

202402 2024

Control Number  

joongbu:641534