介紹在CPMD中使用DIIS方法作Wavefunction Optimization運算

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DC Field	Value	Language
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
Appears in Collections:	Thesis

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APA	余., & 葉. (2006). 介紹在CPMD中使用DIIS方法作Wavefunction Optimization運算. http://hdl.handle.net/11536/81299.
Bibtex	@article{2006介紹在CPMD中使用DIIS方法作Wavefunction, title={介紹在CPMD中使用DIIS方法作Wavefunction Optimization運算}, author={余文彥 and 葉立明}, journal={http://hdl.handle.net/11536/81299}, year={2006}, url={https://ir.lib.nycu.edu.tw/handle/11536/81299?mode=full}, }