| LDR | | 02234nam u200385 4500 |
| 001 | | 000000418968 |
| 005 | | 20190215163311 |
| 008 | | 181129s2017 |||||||||||||||||c||eng d |
| 020 | |
▼a 9780438120624 |
| 035 | |
▼a (MiAaPQ)AAI10902807 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
| 082 | 0 |
▼a 541 |
| 100 | 1 |
▼a Jin, Yifan. |
| 245 | 10 |
▼a Ionization Potential Improved Consistent Density Functional Theory. |
| 260 | |
▼a [S.l.]:
▼b University of Florida.,
▼c 2017. |
| 260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2017. |
| 300 | |
▼a 112 p. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 79-11(E), Section: B. |
| 502 | 1 |
▼a Thesis (Ph.D.)--University of Florida, 2017. |
| 520 | |
▼a One of the most challenging problems in electronic structure theory is to calculate the correlation energy. The two-particle ab initio methods such as many-body perturbation theory or coupled-cluster theory are derived rigorously and could calcu |
| 520 | |
▼a The two-particle coupled-cluster theory, however, could be transformed into the one-particle form, that is, the correlation orbital theory (COT). And the eigenvalues of the one-particle operator in this theory equal to the vertical ionization po |
| 520 | |
▼a The fundamental aim of this project is to emulate the correlated orbital theory using the standard Kohn-Sham DFT methods, that is, to create the new density functionals of which the orbital energies are good approximations of the ionization pote |
| 520 | |
▼a This study will demonstrate that this kind of density functional can be constructed efficiently using the traditional exchange and correlation functionals already developed. And the orbital energies can be fitted using the simple water molecule. |
| 590 | |
▼a School code: 0070. |
| 650 | 4 |
▼a Physical chemistry. |
| 690 | |
▼a 0494 |
| 710 | 20 |
▼a University of Florida.
▼b Chemistry. |
| 773 | 0 |
▼t Dissertation Abstracts International
▼g 79-11B(E). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0070 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2017 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15000396
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a ***1012033 |