자료유형  

 학위논문

Control Number  

0016932742

International Standard Book Number  

9798379848743

Dewey Decimal Classification Number  

540

Main Entry-Personal Name  

Chavez, Victor Hugo Gonzalez.

Publication, Distribution, etc. (Imprint  

[S.l.] : Purdue University., 2022

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2022

Physical Description  

1 online resource(102 p.)

General Note  

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

General Note  

Advisor: Wasserman, Adam.

Dissertation Note  

Thesis (Ph.D.)--Purdue University, 2022.

Restrictions on Access Note  

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

Summary, Etc.  

요약Partition Density Functional Theory (P-DFT) is a quantum chemistry method in which the system is fragmented into non-interacting components, and the energy is given by functionals of the fragment densities. The method is unique in the sense that it corrects for density functional approximation errors and sheds light on the individual structure of fragments within a molecule. In this work, we discuss the fundamental aspects of the theory as well as its challenges, and we introduce two software packages that were written to advance the understanding and applicability of the theory. The first, n2v focuses on the numerical procedure to obtain a potential that generates a given density, and the second, pyCADMium performs very accurate P-DFT calculations in diatomic molecules. Both packages are fully open-source and thus can be used and repurposed with any intention. We hope that these advances can be used to develop everyday embedding calculations.

Subject Added Entry-Topical Term  

Chemistry.

Subject Added Entry-Topical Term  

Eigenvalues.

Subject Added Entry-Topical Term  

Partial differential equations.

Subject Added Entry-Topical Term  

Energy.

Subject Added Entry-Topical Term  

Eigenvectors.

Subject Added Entry-Topical Term  

Geometry.

Subject Added Entry-Topical Term  

Atoms & subatomic particles.

Subject Added Entry-Topical Term  

Symmetry.

Subject Added Entry-Topical Term  

Atomic physics.

Subject Added Entry-Topical Term  

Mathematics.

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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Control Number  

joongbu:641687