完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.author | 黃碧維 | en_US |
dc.contributor.author | Bi-Wei Huang | en_US |
dc.contributor.author | 葉立明 | en_US |
dc.contributor.author | Li-Ming Yeh | en_US |
dc.date.accessioned | 2014-12-12T02:56:28Z | - |
dc.date.available | 2014-12-12T02:56:28Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.uri | http://140.113.39.130/cdrfb3/record/nctu/#GT009322539 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/79022 | - |
dc.description.abstract | CPMD 是種使用 plane wave 和 pseudopotential 實作 density functional theory 的程式。它可以計算關於電子方面的性質。這篇論文主要的目的著重於利用CPMD的三種方法:optimize wavefunction, optimize geometry 和 Car-Parrinello molecular dynamics 去計算單獨的氫分子,單獨的水分子以及32個水分子然後比較它們的計算過程和計算結果。 | zh_TW |
dc.description.abstract | CPMD is the program using a plane wave / pseudopotential implementation of density functional theory. It can calculate electronic properties. The aim of this paper is to calculate the ground-state energy of isolated H2, H2O molecule, and 32 water molecules (H64O32) by using the three methods in CPMD: optimize wavefunction, optimize geometry and Car-Parrinello molecular dynamics and then compare their computation process and results. | en_US |
dc.language.iso | en_US | en_US |
dc.subject | 總能量 | zh_TW |
dc.subject | 量子分子動態系統 | zh_TW |
dc.subject | ground state energy | en_US |
dc.subject | CPMD | en_US |
dc.title | 利用 CPMD 計算 Ground-state Energy | zh_TW |
dc.title | Computation of the Ground-State Energy by CPMD | en_US |
dc.type | Thesis | en_US |
dc.contributor.department | 應用數學系所 | zh_TW |
顯示於類別: | 畢業論文 |