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Improved Methods for Polarizable Classical Molecular Dynamics Simulations
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Improved Methods for Polarizable Classical Molecular Dynamics Simulations. |
| 개인저자 | Albaugh, Alex Todd. |
| 단체저자명 | University of California, Berkeley. Chemical Engineering. |
| 발행사항 | [S.l.]: University of California, Berkeley., 2018. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2018. |
| 형태사항 | 141 p. |
| 기본자료 저록 | Dissertation Abstracts International 80-01B(E). Dissertation Abstract International |
| ISBN | 9780438324381 |
| 학위논문주기 | Thesis (Ph.D.)--University of California, Berkeley, 2018. |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B.
Adviser: Teresa Head-Gordon. |
| 요약 | Polarization is the ability of a molecule's electron density to respond to and influence its environment and is the leading order many-body interaction for advanced electrostatics used in classical molecular simulation. It has proven to be an im |
| 요약 | The main drawback of including polarization in molecular simulation, however, is the computational expense of calculating explicit polarization interactions. The most common approach is to approximate the polarization solution using an iterative |
| 요약 | The focus of this dissertation is the reduction of the computational cost of polarizable classical molecular simulations while maintaining the high level of accuracy associated with these simulations. I present several new methods that combine t |
| 요약 | In summary, the developments presented in this dissertation are methods and theories that significantly reduce the cost of classical polarizable molecular dynamics without sacrificing accuracy. This work represents an important step in moving th |
| 일반주제명 | Computational chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
