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[热点] 招博士 王仕尧 2026-01-25 刚刚
[热点前沿 ] 【分享】自旋电子学简介 (8/1248) dlthl 2010-12-13 2011-11-04 10:48:14 by hjy66958
[热点前沿 ] 征集国内做石墨烯牛人!    ( 1 2 3 ) (22/4748) 贺仪 2011-05-04 2011-11-03 17:30:21 by nwx_ky
[热点前沿 ] [已完结]谁有Na0.9Mo2O4结构参数(包括原子坐标) (5/1474) liushaking 2011-10-27 2011-11-01 16:49:25 by liushaking
[热点前沿 ] DFPT+U的论文 (5/927) 锐利的碎片 2011-10-27 2011-10-28 19:22:28 by vdmzsfj
[热点前沿 ] [已完结]请问如何理解自旋输运这个概念? (1/608) qnsyhanjiu 2011-09-13 2011-10-27 16:36:22 by diracdelta
[热点前沿 ] 紧急求助,万分感激 (0/304) damao4361556 2011-10-27 2011-10-27 10:50:10 by damao4361556
[热点前沿 ] [已完结]origin 找点的坐标    ( 1 2 ) (10/2274) 哥是传说 2011-10-10 2011-10-24 11:23:44 by sgquan
[热点前沿 ] [已完结]如何说明掺杂体系的稳定? (2/711) gougou531 2011-10-21 2011-10-22 02:08:24 by ChemiAndy
[热点前沿 ] [已完结]elastic stiffness and compliance constants (0/530) yy08 2011-10-19 2011-10-19 12:02:37 by yy08
[热点前沿 ] [已完结]弹性常数出现负数咋回事? (2/716) w2056275 2011-10-18 2011-10-18 15:18:54 by w2056275
[热点前沿 ] [已完结]Mede A 是什么? 北京宏建公司的 (2/557) 5858797 2011-10-10 2011-10-18 10:06:16 by dxcharlary
[热点前沿 ] [已完结]parylene系列分子及其膜的特性研究 第一性原理 分子动力学模拟方法 分子设计 (0/276) 409702500 2011-10-16 2011-10-16 13:45:57 by 409702500
[热点前沿 ] 原子前言热点 (0/188) yaoben071 2011-10-15 2011-10-15 15:11:36 by yaoben071
[热点前沿 ] 纤维锌矿的内部参数u和a,c的关系是什么?谢谢!u等于多少?怎么求? (1/612) yjwyjwyjw 2011-10-14 2011-10-14 10:04:19 by xiaopowan
[热点前沿 ] [已完结]帮忙翻译一下几句话,怎么顺嘴呀。 (2/447) guolianshun 2011-10-11 2011-10-12 16:13:07 by guolianshun
[热点前沿 ] 文献学习:Co3O4零下77度催化氧化CO(先有试验Nature,后有计算PCCP) (1/389) cenwanglai 2011-06-28 2011-10-11 20:15:31 by xinandaxue
[热点前沿 ] 模拟计算中误差在什么范围才可以判断结果正确 (8/1629) zhxbaig 2011-10-09 2011-10-11 12:24:08 by zhxbaig
[热点前沿 ] [已完结]第一性原理对于计算机配置的要求 (6/1643) 泪雪 2011-09-27 2011-10-09 19:28:37 by czgchd
[热点前沿 ] [已完结]密度泛函的应用问题 (1/477) nan1026feng 2011-10-08 2011-10-08 13:30:01 by uuv2010
[热点前沿 ] [已完结]mol files (1/296) yy08 2011-10-05 2011-10-05 21:44:16 by fzx2008
[热点前沿 ] [已完结]修改稿投出后编辑的回信没看懂 (2/420) yy08 2011-10-04 2011-10-04 07:32:28 by mzhyan
[热点前沿 ] 现在还有必要学量子力学和哲学吗?    ( 1 2 ) (1ST强帖+1)(12/2969) hahaoo 2011-09-30 2011-10-03 09:56:01 by 鱼妃
[热点前沿 ] [已完结]求助:表面吸附原子的相变点如何确定?内有附图 (2/364) wup123 2011-09-29 2011-09-29 19:41:04 by wup123
[热点前沿 ] [已完结]what is postulate of wave-packet reduction? (0/370) zhangguangping 2011-09-24 2011-09-24 17:09:23 by zhangguangping
[热点前沿 ] [已完结]介电函数的虚部与能带结构 (5/4631) yy08 2011-09-21 2011-09-23 09:48:29 by yy08
[热点前沿 ] [已完结]用朗道理论怎样计算化合物的热磁曲线 (1/227) zhangwei2012 2011-09-21 2011-09-21 10:01:50 by bingmou
[热点前沿 ] [已完结]为什么我用chemsketch画的结构用guassview打不开呢? (0/298) 20081130071 2011-09-19 2011-09-19 20:18:53 by 20081130071
[热点前沿 ] [已完结]我要计算金属Cu表面的一个烷烃分子(4-6个C)的稳定结构,啥软件好? (2/263) wjwang123 2011-09-14 2011-09-15 21:54:40 by wjwang123
[热点前沿 ] 温度 振动模式 频率 (1/728) wanglei200 2011-09-05 2011-09-11 09:23:37 by geyizhi
[热点前沿 ] 计算化学(物理)热门方向讨论与交流 (2/348) pashanhu105 2011-09-06 2011-09-06 10:49:20 by pashanhu105
[热点前沿 ] [已完结]N掺杂ZnO gama点N能级简并 该怎么解释?? (1/337) WDD880227 2011-08-29 2011-08-31 10:49:37 by pgi1706
[热点前沿 ] [已完结]PCPDF 48-0108 JCPDS-ICDD 1998 Ca2MgWO6 的原子坐标,谢谢 (0/362) wy2008szy 2011-08-28 2011-08-30 11:51:42 by wy2008szy
[热点前沿 ] [已完结]Bond critical point(BCP) 的电荷密度值和BCP处电荷密度的Laplacian 值怎么得到 (0/920) xh512 2011-08-28 2011-08-28 21:20:47 by xh512
[热点前沿 ] 【原创】关于双钙钛矿磁性材料每f.u.交换配位数是6的说明 (评阅+3) (1/846) identation 2011-04-08 2011-08-27 11:27:39 by kgdu
[热点前沿 ] [已完结]Gruneisen参数 (2/2500) wanglei200 2011-08-24 2011-08-25 15:18:48 by wanglei200
[热点前沿 ] [已完结]半导体的极化率怎么计算 (6/1322) wenxianj 2011-08-19 2011-08-23 08:42:39 by wenxianj
[热点前沿 ] 自旋体系的声子计算应该用什么软件呢? (5/1828) identation 2011-07-03 2011-08-20 21:09:18 by sg18408926
[热点前沿 ] [已完结]求化学配比对电子结构影响的文献 (0/258) nkleof 2011-08-19 2011-08-19 10:44:19 by nkleof
[热点前沿 ] 谁了解orbital-free density functional theory? (1/295) ikea1984 2011-08-18 2011-08-18 12:51:06 by goldenfisher
[热点前沿 ] [已完结](embedded atom method)EMA 力场计算有现成的代码吗? (4/571) limaojlu 2011-08-14 2011-08-15 14:29:00 by limaojlu
[热点前沿 ] [已完结]静态static与t=0,p=0的区别与联系 (0/292) yy08 2011-08-09 2011-08-09 11:41:47 by yy08
[热点前沿 ] [已完结]什么软件计算 defects 比较快 又不失准确 (4/567) pxjiushun100 2011-08-02 2011-08-02 11:01:37 by gaojunfeng83
[热点前沿 ] [已完结]什么软件能算有部分占据能级情况的光学性质 (0/338) ikea1984 2011-08-01 2011-08-01 16:05:16 by ikea1984
[热点前沿 ] 流感病毒跨膜通道调控机制研究获进展 (评阅+2) (2/357) dubo 2011-07-31 2011-07-31 21:03:31 by dubo
[热点前沿 ] [已完结]MS粉末衍射模拟 (2/1068) guolianshun 2011-05-07 2011-07-25 14:45:30 by seekerboy
[热点前沿 ] [已完结]CCDC安装过程中的序列号问题 (1/692) mountwar 2011-06-14 2011-07-18 10:59:07 by 笑问天
[热点前沿 ] 手性分子能否通过计算区别开来? (3/879) cenwanglai 2011-06-06 2011-07-17 16:06:36 by zhaosl_168
[热点前沿 ] [已完结]模拟高手进-如何模拟一个材料的电子亲和势,带宽,功函数 (1/1079) yuyanwife 2011-07-12 2011-07-13 10:18:10 by wydzyx2003
[热点前沿 ] [已完结]Ganglia页面无法显示【已完结】 (1/217) 学员z4kOrB 2011-07-07 2011-07-11 20:07:56 by jluzzw
[热点前沿 ] 一种金属氧化物负载在另外一种金属氧化物载体上的催化剂第一性原理计算 (17/3926) cenwanglai 2011-06-09 2011-07-11 09:05:03 by cenwanglai
[热点前沿 ] 求助关于碳纳米管和金属基体间接触行为的模拟。 (0/236) meijifa 2011-07-07 2011-07-07 21:36:02 by meijifa
[热点前沿 ] 解吸附和解离 (评阅-5) (1ST强帖+1)(2/1297) kmw.8668 2011-07-06 2011-07-07 18:21:34 by cavediger
[热点前沿 ] [已完结]Molecular Dynamics of Wet-Electrons on the TiO2 Surface(JACS 2009) (0/243) 贺仪 2011-07-04 2011-07-04 08:44:19 by 贺仪
[热点前沿 ] [已完结]CCDC的serial number (3/372) mountwar 2011-05-27 2011-06-17 15:33:11 by alg135
[热点前沿 ] 投票:  在结构优化成功后, 计算电子性质出现无法收敛的情况大家一般怎么处理 27 (金币≥50)(4/197) franch 2011-04-28 2011-06-17 06:48:58 by identation
[热点前沿 ] 复杂纳米结构建模问题 (2/972) liangpei 2011-06-11 2011-06-12 00:39:46 by liangpei
[热点前沿 ] 关于VASP自选耦合态密度的计算 (0/395) beyondstar 2011-06-07 2011-06-07 11:41:37 by beyondstar
[热点前沿 ] 能量低就意味着相变一定发生吗? (6/1132) babaleo 2011-05-30 2011-06-01 16:51:42 by dxcharlary
[热点前沿 ] [已完结]请问团簇领域国内外牛人---最好分实验和理论两个方向。 (0/712) 阿黛拉 2011-05-28 2011-05-28 08:26:07 by 阿黛拉
[热点前沿 ] [已完结]密集数 (3/1048) liang7035 2011-05-26 2011-05-27 07:46:22 by fzx2008
[热点前沿 ] 【求助】pi-pi stacking DFT (4/865) yqzhang6518 2010-11-08 2011-05-24 08:27:43 by yqzhang6518
[热点前沿 ] 【求助】合金团簇的遗传算法修改 (4/1049) mmily418 2010-11-16 2011-05-24 05:53:30 by cavediger
[热点前沿 ] [已完结]负能量杂质浓度远大于1 (0/241) leila3409 2011-05-23 2011-05-23 09:56:44 by leila3409
[热点前沿 ] 谁有MS里面物质的晶体结构模型 (3/674) liujie1003 2011-05-22 2011-05-23 08:35:12 by zzy870720z
[热点前沿 ] 由计算软件的出能带图的解释    ( 1 2 ) (13/1873) 贺仪 2011-04-24 2011-05-19 18:26:56 by 贺仪
[热点前沿 ] 【原创】超硬材料设计理论方法邀请文章    ( 1 2 ) (17/2029) ylli 2010-11-30 2011-05-17 22:04:12 by liuziran
[热点前沿 ] 【求助】求助关于采用第一性原理计算晶面电荷密度的文章 (4/1313) 无名战士 2011-01-04 2011-05-17 21:22:39 by goldenfisher
[热点前沿 ] [已完结]关于磁性的一个疑问 (0/377) ikea1984 2011-05-17 2011-05-17 14:53:04 by ikea1984
[热点前沿 ] [已完结]周期性结构的优势 (6/857) zhuguomin1 2011-05-13 2011-05-15 08:16:11 by zsl_321123
[热点前沿 ] 物质的形成能 (1ST强帖+1)(4/1158) stonezhoujun 2011-04-19 2011-05-12 11:08:22 by dujunhui
[热点前沿 ] 【求助】想用Monte Carlo方法预测晶体磁性转变温度应该用什么程序 (5/1578) lxjuan 2010-06-20 2011-05-09 22:24:20 by identation
[热点前沿 ] [已完结]线性标度相关的功能材料电子结构性质计算 (0/336) hw45888792 2011-05-09 2011-05-09 16:21:26 by hw45888792
[热点前沿 ] [已完结]CCDC 程序 (2/385) mountwar 2011-05-06 2011-05-07 10:23:53 by mountwar
[热点前沿 ] [已完结]急需alpha-AlF3的晶胞参数!!!! (1/564) 285058420 2011-05-07 2011-05-07 10:13:30 by fzx2008
[热点前沿 ] 表面与纳米管的催化活性比较 (3/708) zhuguomin1 2011-05-04 2011-05-05 19:16:01 by zhuguomin1
[热点前沿 ] 【求助】请教,多铁性材料介电极化的研究(可否不考虑spin polarized而单独研究极化? (1/409) identation 2010-10-28 2011-05-02 21:55:58 by franch
[热点前沿 ] 【求助】一个关于poor-metal的问题 (1/818) duanyan 2010-11-07 2011-05-02 21:38:30 by franch
[热点前沿 ] 【求助】第一原理方法怎么评价键的强弱? (7/2109) xianggui7895 2011-04-11 2011-05-02 18:56:38 by x163_yu
[热点前沿 ] 统计活动:多尺度模拟你了解多少? (2/1192) zsl_321123 2011-05-01 2011-05-02 10:51:11 by youzhizhe
[热点前沿 ] [已完结]关于能带简并 (1/2102) mika 2011-05-01 2011-05-01 12:44:09 by 夕阳西下
[热点前沿 ] 服务器上计算,图形界面及图像处理问题思考 (19/3229) chenyuchen 2011-04-22 2011-04-30 19:24:45 by identation
[热点前沿 ] 【求助】谁会做这个图啊? (6/1061) funk223 2011-04-17 2011-04-29 19:31:56 by woshilaoer8381
[热点前沿 ] 【求助】声子计算得到的动力学矩阵包含了什么信息? (1/594) identation 2010-12-08 2011-04-29 11:23:04 by zhang668
[热点前沿 ] [已完结]有机的小基团对于co吸附的影响 (1ST强帖+1)(2/676) zhuguomin1 2011-04-28 2011-04-29 08:29:11 by cavediger
[热点前沿 ] 【求助】菜鸟问 第一性优化和分析过程,比较麻烦的是什么呢? (3/449) piaoma 2011-01-21 2011-04-27 11:08:44 by franch
[热点前沿 ] [关贴]【活动通知】“经验力场分子模拟+第一性原理计算问题讨论互助” (3/312) 御剑江湖 2011-04-24 2011-04-25 15:34:39 by 御剑江湖
[热点前沿 ] 【求助】第一性那个软件计算半导体材料费米能级不默认为零啊 (7/1158) guolianshun 2011-03-30 2011-04-18 17:22:12 by acridine
[热点前沿 ] 【求助】求大神指点 光电子材料 (3/623) Andyzd 2011-04-12 2011-04-14 12:24:02 by Andyzd
[热点前沿 ] 【求助】VASP SIESTA 磁矩 (评阅-1) (4/1544) leila3409 2011-04-12 2011-04-14 11:00:14 by ifmc1234
[热点前沿 ] 【其他】vasp结合phonon计算材料不同温度下能量的问题 (9/2099) armsliu 2010-10-01 2011-04-13 21:47:48 by youzhizhe
[热点前沿 ] 【求助】第一性原理计算质量密度 (1/345) bwc197892 2011-04-03 2011-04-03 10:18:31 by franch
[热点前沿 ] [专家] 【求助】现在有用第一性原理做准晶的吗? (4/903) dxcharlary 2011-03-25 2011-03-26 04:14:47 by stractor
[热点前沿 ] 【设想+探讨】我有一个设想,大家看看是否可以实现 (6/1045) youzhizhe 2010-12-29 2011-03-19 21:44:11 by babaleo
[热点前沿 ] 【求助】一些术语的翻译和区别 (7/1724) hunanren7868 2010-12-09 2011-03-15 14:05:43 by cenwanglai
[热点前沿 ] 【求助】非共线磁化的计算很难收敛么? (0/361) identation 2011-03-05 2011-03-05 23:03:27 by identation
[热点前沿 ] 【求助】LDA优化石墨层间距 (0/307) tongji888 2011-03-03 2011-03-03 17:03:48 by tongji888
[热点前沿 ] 【求助】能告诉我几个国内计算机模拟的大牛吗? (1/730) mountwar 2011-02-20 2011-02-23 11:09:43 by Jjchou
[热点前沿 ] 【求助】第一性原理计算与键合特征 (1/549) guifan 2011-02-22 2011-02-22 21:01:49 by 锐利的碎片
[热点前沿 ] 【其他】CASTEP中的计算方法讨论与交流 (3/773) Julie9563 2011-01-23 2011-02-07 13:02:02 by 尹珺加油
[热点前沿 ] 【求助】竞争吸附的问题 (1/1152) 低碳达人 2011-01-11 2011-01-25 06:13:09 by qphll
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