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Novel Functional Forms and Parameterization Methods for Ab Initio Force Field Development
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Novel Functional Forms and Parameterization Methods for Ab Initio Force Field Development. |
| 개인저자 | Van Vleet, Mary J. |
| 단체저자명 | The University of Wisconsin - Madison. Chemistry. |
| 발행사항 | [S.l.]: The University of Wisconsin - Madison., 2017. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2017. |
| 형태사항 | 279 p. |
| 기본자료 저록 | Dissertations Abstracts International 81-04B. Dissertation Abstract International |
| ISBN | 9781687937179 |
| 학위논문주기 | Thesis (Ph.D.)--The University of Wisconsin - Madison, 2017. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 81-04, Section: B.
Advisor: Schmidt, Jordan R. |
| 이용제한사항 | This item must not be sold to any third party vendors. |
| 요약 | Molecular simulation is an essential tool for interpreting and predicting the structure, thermodynamics, and dynamics of chemical and biochemical systems. The fundamental inputs into these simulations are the intra- and intermolecular force fields, which provide simple and computationally efficient descriptions of molecular interactions. Consequently, the utility of molecular simulation ultimately depends on the fidelity of the force field to the underlying (exact) potential energy surface. This dissertation describes a number of novel advances designed to improve the accuracy and predictive power of (specifically ab initio) intermolecular force fields. By fitting ab initio force fields to first-principles-based functional forms and chemically-meaningful parameters, and by taking frequent advantage of the physically-motivated partitioning afforded by Symmetry-Adapted Perturbation Theory (SAPT) and Iterated Stockholder Atoms (ISA) approaches, we demonstrate how the resulting force fields can be applied to describe a broad range of molecular systems in different chemical and physical environments. Our newly-developed MASTIFF approach achieves quantitative accuracy with respect to both high-level electronic structure theory and experiment, and is thus well suited for use in 'next- generation' ab initio force field development and large-scale molecular simulation. |
| 일반주제명 | Chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
