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Relativistic Ground State Calculations in an Adaptive Multiwavelet Basis
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Relativistic Ground State Calculations in an Adaptive Multiwavelet Basis. |
| 개인저자 | Anderson, Joel. |
| 단체저자명 | State University of New York at Stony Brook. Applied Mathematics and Statistics. |
| 발행사항 | [S.l.]: State University of New York at Stony Brook., 2019. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2019. |
| 형태사항 | 76 p. |
| 기본자료 저록 | Dissertations Abstracts International 81-04B. Dissertation Abstract International |
| ISBN | 9781687961792 |
| 학위논문주기 | Thesis (Ph.D.)--State University of New York at Stony Brook, 2019. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 81-04, Section: B.
Advisor: Harrison, Robert J. |
| 이용제한사항 | This item must not be sold to any third party vendors. |
| 요약 | This thesis presents the first fully-numerical method of performing quantum chemical calculations on arbitrary molecular systems while incorporating the effects of special relativity. This greatly advances upon existing fully-numerical software options applicable only for atoms, and improves upon existing basis-set methods by computing at the basis set limit. Two avenues for a fully-numerical implementation for molecules are explored, both in the context of the multiresolution multiwavelet basis. The first uses the Douglas-Kroll approximation, and this discussion centers on efficient application of the requisite operators in real space. The second contribution is the first ever numerical computation of the full four-component solution for molecules. A key innovation is the solution of the integral equation using the matrix Dirac Green's function, again for the first time. These calculations are the first application of multiresolution multiwavelet techniques to problems that have singular solutions. All of the above are implemented in advanced high performance software and demonstrated over the course of hundreds of calculations. |
| 일반주제명 | Applied mathematics. Computational chemistry. Physical chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
