| LDR | | 00000nam u2200205 4500 |
| 001 | | 000000433704 |
| 005 | | 20200225152930 |
| 008 | | 200131s2019 ||||||||||||||||| ||eng d |
| 020 | |
▼a 9781687961792 |
| 035 | |
▼a (MiAaPQ)AAI22618605 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
| 082 | 0 |
▼a 541 |
| 100 | 1 |
▼a Anderson, Joel. |
| 245 | 10 |
▼a Relativistic Ground State Calculations in an Adaptive Multiwavelet Basis. |
| 260 | |
▼a [S.l.]:
▼b State University of New York at Stony Brook.,
▼c 2019. |
| 260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2019. |
| 300 | |
▼a 76 p. |
| 500 | |
▼a Source: Dissertations Abstracts International, Volume: 81-04, Section: B. |
| 500 | |
▼a Advisor: Harrison, Robert J. |
| 502 | 1 |
▼a Thesis (Ph.D.)--State University of New York at Stony Brook, 2019. |
| 506 | |
▼a This item must not be sold to any third party vendors. |
| 520 | |
▼a 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. |
| 590 | |
▼a School code: 0771. |
| 650 | 4 |
▼a Applied mathematics. |
| 650 | 4 |
▼a Computational chemistry. |
| 650 | 4 |
▼a Physical chemistry. |
| 690 | |
▼a 0364 |
| 690 | |
▼a 0219 |
| 690 | |
▼a 0494 |
| 710 | 20 |
▼a State University of New York at Stony Brook.
▼b Applied Mathematics and Statistics. |
| 773 | 0 |
▼t Dissertations Abstracts International
▼g 81-04B. |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0771 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2019 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15493553
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
| 980 | |
▼a 202002
▼f 2020 |
| 990 | |
▼a ***1008102 |
| 991 | |
▼a E-BOOK |