標題: | 介紹在CPMD中使用DIIS方法作Wavefunction Optimization運算 The Wavefunction Optimization with DIIS in CPMD |
作者: | 余文彥 葉立明 應用數學系所 |
關鍵字: | 介紹;電子波函數;最低能階;CPMD;DIIS;wavefunction optimization |
公開日期: | 2006 |
摘要: | 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。 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. |
URI: | http://140.113.39.130/cdrfb3/record/nctu/#GT009422513 http://hdl.handle.net/11536/81299 |
顯示於類別: | 畢業論文 |