| 查看: 2646 | 回复: 42 | ||
| 【奖励】 本帖被评价37次，作者valenhou001增加金币 29.4 个 | ||
| 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 | ||
[资源]
Reproducibility in density functional theory calculations of solids
|
||
|
最新的一篇Science文章，测试了各种固体电子结构计算软件的计算精度和可重复性。对大家选取软件和计算参数有参考性。 Reproducibility in density functional theory calculations of solids Science 25 Mar 2016: Vol. 351, Issue 6280, DOI: 10.1126/science.aad3000 Kurt Lejaeghere1,*, Gustav Bihlmayer2, Torbjörn Björkman3,4, Peter Blaha5, Stefan Blügel2, Volker Blum6, Damien Caliste7,8, Ivano E. Castelli9, Stewart J. Clark10, Andrea Dal Corso11, Stefano de Gironcoli11, Thierry Deutsch7,8, John Kay Dewhurst12, Igor Di Marco13, Claudia Draxl14,15, Marcin Dułak16, Olle Eriksson13, José A. Flores-Livas12, Kevin F. Garrity17, Luigi Genovese7,8, Paolo Giannozzi18, Matteo Giantomassi19, Stefan Goedecker20, Xavier Gonze19, Oscar Grånäs13,21, E. K. U. Gross12, Andris Gulans14,15, François Gygi22, D. R. Hamann23,24, Phil J. Hasnip25, N. A. W. Holzwarth26, Diana Iuşan13, Dominik B. Jochym27, François Jollet28, Daniel Jones29, Georg Kresse30, Klaus Koepernik31,32, Emine Küçükbenli9,11, Yaroslav O. Kvashnin13, Inka L. M. Locht13,33, Sven Lubeck14, Martijn Marsman30, Nicola Marzari9, Ulrike Nitzsche31, Lars Nordström13, Taisuke Ozaki34, Lorenzo Paulatto35, Chris J. Pickard36, Ward Poelmans1,37, Matt I. J. Probert25, Keith Refson38,39, Manuel Richter31,32, Gian-Marco Rignanese19, Santanu Saha20, Matthias Scheffler15,40, Martin Schlipf22, Karlheinz Schwarz5, Sangeeta Sharma12, Francesca Tavazza17, Patrik Thunström41, Alexandre Tkatchenko15,42, Marc Torrent28, David Vanderbilt23, Michiel J. van Setten19, Veronique Van Speybroeck1, John M. Wills43, Jonathan R. Yates29, Guo-Xu Zhang44, Stefaan Cottenier1,45,* http://science.sciencemag.org/co ... d3000.full.pdf+html http://science.sciencemag.org/hi ... 0-Lejaeghere-SM.pdf |
回复此楼
16楼2016-06-29 00:53:01
2楼2016-06-28 09:02:45
简单回复
漫天飘雪4楼
2016-06-28 09:26
回复
五星好评 
漫天飘雪5楼
2016-06-28 09:33
回复
顶一下，感谢分享！
2016-06-28 10:19
回复
五星好评 顶一下，感谢分享！
kobe67778楼
2016-06-28 10:49
回复
五星好评 顶一下，感谢分享！
2016-06-28 13:09
回复
五星好评 顶一下，感谢分享！
heechao10楼
2016-06-28 14:37
回复
五星好评 顶一下，感谢分享！
c2002z11楼
2016-06-28 15:36
回复
五星好评 顶一下，感谢分享！
wangwenju12楼
2016-06-28 15:59
回复
五星好评 顶一下，感谢分享！
wucx123413楼
2016-06-28 17:19
回复
五星好评 顶一下，感谢分享！
xmc14111814楼
2016-06-28 18:38
回复
五星好评 顶一下，感谢分享！
