24小时热门版块排行榜

>论坛更新日志 (1621)
>虫友互识 (237)
>基金申请 (58)
>论文投稿 (39)
>博后之家 (24)
>导师招生 (20)
>休闲灌水 (20)
>文献求助 (16)
>硕博家园 (14)
>教师之家 (9)
>考博 (9)
>考研 (8)
>药学 (7)
>公派出国 (7)
>论文道贺祈福 (3)
>找工作 (3)

返回列表

飞翔的老鹰

木虫 (正式写手)

应助: 33 (小学生)
金币: 1613.7
帖子: 494
在线: 375.7小时
虫号: 1569270

[交流] 软件请教

请问 Dacapo是什么计算软件啊？与MS有什么区别啊？

回复此楼

» 猜你喜欢

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2012-09-21 08:45:50

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

babaleo

木虫 (正式写手)

应助: 18 (小学生)
金币: 2391.1
帖子: 375
在线: 477.1小时
虫号: 981394

★
小木虫: 金币+0.5, 给个红包，谢谢回帖

https://wiki.fysik.dtu.dk/dacapo/Introduction

Dacapo is a total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials. The program performs self-consistent calculations for both Local Density Approximation (LDA) and various Generalized Gradient Approximation (GGA) exchange-correlations potentials, using state-of-art iterative algorithms. The code may perform molecular dynamics / structural relaxation simultaneous with solving the Schrodinger equations within density functional theory. The program may be compiled for seriel as well as parallel execution and the code has been ported to many hardware platforms.

赞一下(1人)