完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.author | 余文彥 | en_US |
dc.contributor.author | 葉立明 | en_US |
dc.date.accessioned | 2014-12-12T03:06:39Z | - |
dc.date.available | 2014-12-12T03:06:39Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.uri | http://140.113.39.130/cdrfb3/record/nctu/#GT009422513 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/81299 | - |
dc.description.abstract | CPMD (Car-Parrinello Molecular Dynamics simulations) 是一個用來計算量子系統能量和性質的程式。本篇論文是依據CPMD中的程式碼,來介紹其中一種基礎運算 — Wavefunction optimizations。 | zh_TW |
dc.description.abstract | CPMD (Car-Parrinello Molecular Dynamics simulations) is a program used to calculate the energy or properties of a systems with atoms or molecules. In this paper, we introduce the fundamental work of CPMD — Wavefunction Optimizations, and interpret the code of it. | en_US |
dc.language.iso | zh_TW | en_US |
dc.subject | 介紹 | zh_TW |
dc.subject | 電子波函數 | zh_TW |
dc.subject | 最低能階 | zh_TW |
dc.subject | CPMD | en_US |
dc.subject | DIIS | en_US |
dc.subject | wavefunction optimization | en_US |
dc.title | 介紹在CPMD中使用DIIS方法作Wavefunction Optimization運算 | zh_TW |
dc.title | The Wavefunction Optimization with DIIS in 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 |