24小时热门版块排行榜    

北京石油化工学院2026年研究生招生接收调剂公告
查看: 1847  |  回复: 12
当前主题已经存档。

li5237001

铁虫 (正式写手)

★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
ice_rain(金币+1):xiexie~ 2010-03-24 21:56
广义的第一原理包括两大类,以Hartree-Fork自洽场计算为基础的ab initio从头算,和密度泛函理论(DFT)计算。ab initio专指从头算,而第一性原理和所谓量子化学计算特指密度泛函理论计算。
努力的幸福!
11楼2010-03-24 14:38:37
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

li5237001

铁虫 (正式写手)


ice_rain(金币+1):xiexie! 2010-03-24 21:56
 从头算(ab initio)是狭义的第一性原理计算,它是指不使用经验参数,只用电子质量,光速,质子中子质量等少数实验数据去做量子计算。但是这个计算很慢,所以就加入一些经验参数,可以大大加快计算速度,当然也会不可避免的牺牲计算结果精度。
努力的幸福!
12楼2010-03-24 14:39:23
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wxyuer

木虫 (正式写手)

★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
ice_rain(金币+2):xiexie! 2010-03-24 21:57
引用回帖:
Originally posted by li5237001 at 2010-03-24 14:38:37:
广义的第一原理包括两大类,以Hartree-Fork自洽场计算为基础的ab initio从头算,和密度泛函理论(DFT)计算。ab initio专指从头算,而第一性原理和所谓量子化学计算特指密度泛函理论计算。

好像不是楼主说的这回事,现在ab initio 与 first principles 概念已经混用了,都有第一性,从头计算的意思。随手就可找几个最新文献(这里 ab initio 就是采用的DFT理论,而不是楼主所说的那样,一般而言,做化学喜欢用ab initio,做物理的喜欢用first principles,早期大家喜欢用ab initio,现在大家一般喜欢用 first principles)
Ab initio lattice dynamics and thermodynamics of RuO2(110) surfaces,来源出版物: PHYSICAL REVIEW B    卷: 81    期: 8  文献编号: 081405    出版年: FEB 2010   
摘要: Using ab initio density-functional perturbation theory the lattice dynamics of the RuO2(110) O-bridge terminated surface has been extensively studied. Excellent agreement with high-resolution electron-energy-loss spectroscopy measurements was obtained. It was found that the (1 x 1) surface is unstable over a wide range of reciprocal-lattice vectors. This suggests that substrate and/or defect influence play a more important role for the stability of the (1 x 1) structure than thought so far, with important consequences for catalysis. ......

Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO3/OSrTiO3 superlattices,来源出版物: PHYSICAL REVIEW B    卷: 81    期: 8  文献编号: 085109    出版年: FEB 2010 ,
摘要: Using ab initio density-functional theory we explore the behavior of thin layers of metallic d(4) SrFeO3 confined between the d(0) dielectric SrTiO3 in a superlattice geometry. We find that the presence of insulating SrTiO3 spacer layers strongly affects the electronic properties of SrFeO3: for single SrFeO3 layers constrained to their bulk cubic structure, the Fermi surface is two dimensional, nested, and resembles that of the hole-doped superconducting cuprates. A Jahn-Teller instability couples to an octahedral tilt mode, however, to remove this degeneracy resulting in insulating superlattices....

[ Last edited by wxyuer on 2010-3-24 at 19:58 ]
13楼2010-03-24 19:52:09
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 haichun.pu 的主题更新
普通表情 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 0703调剂,一志愿天津大学319分 +16 haaaabcd 2026-04-05 17/850 2026-04-06 19:25 by 尚水阁主
[考研] 274求调剂求调剂 +5 Jachenbingoo 2026-04-06 5/250 2026-04-06 17:20 by 蓝云思雨
[考研] 求助 +3 卡卡东88 2026-04-06 4/200 2026-04-06 15:28 by going home
[考研] 考研生物与医药调剂 +8 铁憨憨123425 2026-03-31 9/450 2026-04-06 12:52 by lys0704
[考研] 0703调剂 +13 拾玖壹 2026-04-04 15/750 2026-04-06 10:35 by 蓝云思雨
[考研] 一志愿9材料学硕297已过六级求调剂推荐 +11 adaie 2026-04-04 12/600 2026-04-05 19:04 by 蓝云思雨
[考研] 工科277分求调剂材料 +8 上了上了上哦 2026-04-05 9/450 2026-04-05 13:05 by wwytracy
[考研] 083200 333求调剂 +3 十二!! 2026-04-04 3/150 2026-04-05 08:28 by barlinike
[考博] 申博 +7 IQwQl 2026-04-04 7/350 2026-04-04 23:32 by mumin1990
[论文投稿] 求文献 5+3 ys879651$ 2026-04-02 3/150 2026-04-04 17:22 by bobvan
[考研] 0710生物学336分求调剂 +6 kiyy 2026-04-01 8/400 2026-04-04 10:10 by kiyy
[考研] 求调剂机会 +5 意染ivy 2026-04-03 5/250 2026-04-03 15:13 by qoooooo614
[考研] 321求调剂 +17 y-yh 2026-04-01 20/1000 2026-04-03 12:57 by y-yh
[考研] 081200-11408-276学硕求调剂 +6 崔wj 2026-04-02 6/300 2026-04-03 10:19 by 蓝云思雨
[考研] 330求调剂 +3 白神呜呼呼 2026-04-02 3/150 2026-04-03 10:15 by 蓝云思雨
[考研] 材料340分调剂 +7 夏夜晚风_long 2026-04-02 9/450 2026-04-02 21:20 by dongzh2009
[考研] 求调剂,一志愿南京师范大学计算机专硕,初试373,六级通过, +3 计算机追梦人 2026-04-01 3/150 2026-04-02 07:57 by fxue1114
[考研] 267求调剂 +13 uiybh 2026-03-31 13/650 2026-04-01 10:25 by 探123
[考研] 313求调剂 +6 卖个关子吧 2026-03-31 6/300 2026-03-31 10:58 by Jaylen.
[考研] 269求调剂 +4 我想读研11 2026-03-31 4/200 2026-03-31 10:04 by cal0306
信息提示
请填处理意见