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lyqwin

金虫 (正式写手)

[交流] 一篇全面介绍abinit功能的文章-CPC(30多页) 已有5人参与

摘要如下,适合初学者用
ABINIT [http://www.abinit.org] allows one to study, from first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric,
thermodynamical, mechanical, or electronic properties, at different levels of approximation.
The present paper provides an exhaustive account of the capabilities of ABINIT. It should be helpful to scientists that are not familiarized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advanced, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials.
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  • 附件 1 : ABINITFirst-principlesapproachtomaterialandnanosystemproperties.pdf
  • 2012-11-10 11:16:23, 815.76 K

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tangosnow

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小木虫: 金币+0.5, 给个红包,谢谢回帖
楼主,这是09年的文章啊。。。。我还以为abinit的作者们又写了一篇文章。。。

abinit是开源软件中做得比较好的,个人认为。

高斯属于收费软件
6楼2012-11-13 00:01:27
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Quan.

金虫 (文坛精英)


小木虫: 金币+0.5, 给个红包,谢谢回帖
谢谢分享!
abinit与高斯相比有何特点?
3楼2012-11-11 06:30:02
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lyqwin

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引用回帖:
3楼: Originally posted by Quan. at 2012-11-11 06:30:02
谢谢分享!
abinit与高斯相比有何特点?

高斯一般是量化方面,也就是有机高分子。
5楼2012-11-12 10:28:35
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