版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

>论坛更新日志 (6119)
>考研 (1487)
>导师招生 (1255)
>文献求助 (464)
>虫友互识 (274)
>考博 (244)
>硕博家园 (133)
>博后之家 (111)
>基金申请 (108)
>招聘信息布告栏 (89)
>论文投稿 (85)
>休闲灌水 (68)
>第一性原理 (65)
>教师之家 (64)
>公派出国 (41)
>外文书籍求助 (32)

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

gavinliu7390

木虫 (著名写手)

[交流] 结构预测程序CALYPSO 3.0版本正式发布

We are pleased to announce a new release of the CALYPSO - version 3.0 for structure prediction.

CALYPSO is an efficient structure prediction method and its same-name computer software. The approach requires only chemical compositions at certain external conditions (e.g., pressure) to predict the structures of multi-dimensional materials or design the multi-functional materials (e.g., superhard materials). For more methodological details on CALYPSO, please refer to website at http://www.calypso.cn. Academic users may get the CALYPSO code free of charge upon registration. A signed license agreement is required.

This version 3.0 has much enhanced structure-searching efficiency over earlier version 1.3 by incorporating a number of efficiently structure-dealing techniques. Currently, the CALYPSO3.0 has many attractive features:
1. Predictions of the energetically stable/metastable structures at given chemical compositions and external conditions (e.g., pressure) for isolated clusters or molecules, 2D layers (single/multi layers and buckled layers), 2D surfaces, and 3D crystals.
2. Design of novel functional materials, e.g., superhard materials.
3. Structure searching with automatic variation of chemical compositions.
4. Structure predictions with fixed unit cell parameters, or fixed spacegroups, or fixed molecules.
5. The program supports local optimization runs in parallel and split modes.

We hope you will enjoy the new version of the CALYPSO code and look forward to hearing from you any feedback and/or comments.

Any topics related to the CALYPSO can be discussed through the CALYPSO forum (http://forum.calypso.cn/).

回复此楼

» 本帖已获得的红花（最新10朵）

yangmomi

迷途大书童

» 猜你喜欢

材料学硕333求调剂已经有3人回复
289求调剂已经有7人回复
收08调剂生已经有6人回复
材料专硕找调剂已经有5人回复
085602 289分求调剂已经有5人回复
化工专硕求调剂已经有3人回复
274求调剂已经有5人回复
调剂已经有3人回复
08工学调剂已经有15人回复
招08考数学已经有16人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2013-06-18 12:59:11

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

gzl9901

铁杆木虫 (文坛精英)

应助: 3 (幼儿园)
金币: 6279.5
帖子: 11263
在线: 1769.2小时
虫号: 1294464

★
gavinliu7390(金币+1): 谢谢参与

加油!加油!加油!相信你一定能成为科研大牛，到时候多多传受经验！

赞一下(1人)

回复此楼

4楼2013-06-18 13:42:32