24小时热门版块排行榜

>论坛更新日志 (3273)
>虫友互识 (1135)
>休闲灌水 (238)
>导师招生 (177)
>文献求助 (106)
>论文投稿 (75)
>考博 (44)
>博后之家 (42)
>硕博家园 (36)
>基金申请 (34)
>考研 (33)
>招聘信息布告栏 (27)
>找工作 (27)
>教师之家 (23)
>公派出国 (18)
>论文道贺祈福 (17)

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

lyqwin

金虫 (正式写手)

应助: 2 (幼儿园)
金币: 2254.4
红花: 2
帖子: 863
在线: 192.1小时
虫号: 481493
注册: 2007-12-18
性别: GG
专业: 凝聚态物性 II ：电子结构

[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.

回复此楼

» 本帖附件资源列表

欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com
附件 1 : ABINITFirst-principlesapproachtomaterialandnanosystemproperties.pdf

2012-11-10 11:16:23, 815.76 K