자료유형  

 학위논문

Control Number  

0017162571

International Standard Book Number  

9798384463481

Dewey Decimal Classification Number  

519

Main Entry-Personal Name  

Xie, Pinchen.

Publication, Distribution, etc. (Imprint  

[S.l.] : Princeton University., 2024

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2024

Physical Description  

111 p.

General Note  

Source: Dissertations Abstracts International, Volume: 86-04, Section: B.

General Note  

Advisor: Car, Roberto;E., Weinan.

Dissertation Note  

Thesis (Ph.D.)--Princeton University, 2024.

Summary, Etc.  

요약The ab initio density functional theory (DFT), all-atom molecular dynamics (MD), and coarse-grained dynamics are effective physical models bridging the microscale with the mesoscale. The Born-Oppenheimer approximation and the Mori-Zwanzig formalism indicate the conceptual consistency among these models. However, in multiscale physical modeling, the numerical consistency among these models is still a long-term pursuit. Machine learning addresses this issue by parameterizing a coarse-grain model with data provided by a fine-grain model.We apply the data-driven approach to the multiscale modeling of crystalline material and use ferroelectrics for demonstration. We use machine-learned potential energy surface and polarization surface to bridge DFT and all-atom MD. Then, we propose a machine-learned generalized Langevin equation to bridge all-atom MD and coarse-grained lattice dynamics. Consistency on static and dynamical material properties is demonstrated for the prototypical ferroelectric material lead titanate by modeling its paraelectric-ferroelectric phase transition and domain motion. The methodologies described can be readily applied to a lot of other crystals.

Subject Added Entry-Topical Term  

Applied mathematics.

Subject Added Entry-Topical Term  

Physics.

Subject Added Entry-Topical Term  

Chemistry.

Subject Added Entry-Topical Term  

Materials science.

Index Term-Uncontrolled  

Density functional theory

Index Term-Uncontrolled  

Molecular dynamics

Index Term-Uncontrolled  

Crystals

Index Term-Uncontrolled  

Machine learning

Index Term-Uncontrolled  

Crystalline material

Added Entry-Corporate Name  

Princeton University Applied and Computational Mathematics

Host Item Entry  

Dissertations Abstracts International. 86-04B.

Electronic Location and Access  

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Control Number  

joongbu:654460