²é¿´: 916  |  »Ø¸´: 6

°¢¿Ë·É¶Ù

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] С°×Ò»¸ö£¬¸Õ¿ªÊ¼½Ó´¥MS ÊÇÔÚ²»Ã÷°×Õâ¾ä»°µÄÒâ˼¡£Çó¸÷λָµã ÒÑÓÐ1È˲ÎÓë

Our calculations were performed using the plane-wave spinpolarized density functional theory (DFT) as implemented in DmoL3 code. The generalized gradient approximation (GGA) in Perdew¨CBurke¨CErnzerhof (PBE) with Grimme methods for DFT-D correction was employed as the exchange¨Ccorrelation energy function.
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ljw4010: ½ð±Ò+2, лл½»Á÷£¡ 2015-04-17 22:28:24
ʹÓÃDMOL3³ÌÐò¼ÆË㣬·ºº¯ÎªPBE£¬¼ÓÉÏDFT-DУÕý¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2015-04-17 16:51:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xujc1983

ľ³æ (ÖøÃûдÊÖ)

¿à±ÆÇཷһö

3Â¥2015-04-17 17:17:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

°¢¿Ë·É¶Ù

½ð³æ (ÕýʽдÊÖ)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by KalaShayminS at 2015-04-17 16:51:38
ʹÓÃDMOL3³ÌÐò¼ÆË㣬·ºº¯ÎªPBE£¬¼ÓÉÏDFT-DУÕý¡£

GGAºÍPBE ʲô¹ØÏµ£¿È»ºóPBEÊÇʲôÒâË¼ÄØ£¬·­Òë³ÉÖÐÎÄÊÇʲô
4Â¥2015-04-17 18:10:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
°¢¿Ë·É¶Ù: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2015-04-17 18:52:57
ÒýÓûØÌû:
4Â¥: Originally posted by °¢¿Ë·É¶Ù at 2015-04-17 18:10:37
GGAºÍPBE ʲô¹ØÏµ£¿È»ºóPBEÊÇʲôÒâË¼ÄØ£¬·­Òë³ÉÖÐÎÄÊÇʲô...

PBEÊÇGGAµÄÒ»ÖÖ£¬ÊÇÈËÃûËõд£¬ÎÞ·¨·­Òë
5Â¥2015-04-17 18:17:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

0318ly

Í­³æ (СÓÐÃûÆø)

GGA   LDA ÊÇÃèÊö½»»»¹ØÁª×÷Óà PBEÊÇGGAµÄÒ»ÖÖ·ºº¯
6Â¥2015-04-20 15:46:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dahu1234

½ð³æ (ÕýʽдÊÖ)

👍

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
¸Ä±ä²»ÁËÊÀ½ç¾ÍÏȸıä×Ô¼º
7Â¥2015-04-20 20:19:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ °¢¿Ë·É¶Ù µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Сľ³æÉÏÕâô¶àÂôÂÛÎĵģ¬ÕæÓÐÈËÂòÂÛÎÄô£¿¸Ð¾õû±ØÒª°¡ +11 Tide man 2026-08-10 12/600 2026-08-15 02:12 by home3163
[¿¼²©] ÊÛSCIÎÄÕ£¬ÎÒ:8O.5.5.1O.54,¿ÆÄ¿È«,¿ÉÊ®¼± +4 k0dTPqJtl0jt 2026-08-14 4/200 2026-08-15 01:40 by 4wMiSEwB6436
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8O5.5.1.O5.4,¿ÆÄ¿È«,¿ÉÙ¤¼± +3 k0dTPqJtl0jt 2026-08-14 4/200 2026-08-15 01:28 by 4wMiSEwB6436
[»ù½ðÉêÇë] ¸÷λµÀÓÑ£¬ÎÒҪȥÀ¥Ã÷Íæ¼¸Ì죬»ØÀ´¼û¡£ +7 Tide man 2026-08-14 8/400 2026-08-15 01:11 by arzu_hma
[½Ìʦ֮¼Ò] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8O.55.1.O.5.4,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 7lpolszZVXgi 2026-08-14 4/200 2026-08-15 01:08 by 4wMiSEwB6436
[¿¼ÑÐ] ÊÛSCIÎÄÕ£¬ÎÒ:8O5.5.1.O.54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 7lpolszZVXgi 2026-08-14 5/250 2026-08-15 00:52 by 4wMiSEwB6436
[»ù½ðÉêÇë] »¶Ó­·¢À´filecodeµÄMz6ºóµÄ´úÂëÑéÖ¤Æä¹æÂÉ +23 ҽѧÀÏÄк¢ 2026-08-13 49/2450 2026-08-14 20:02 by zhaifei
[»ù½ðÉêÇë] ÓÐʱºò£¬×ÔÈ»»ù½ðÕæµÄ²»ÄÜÌ«ÈÏÕæ £¨ÎÒµÄÉ걨¾­Ñ飩 +6 majunge000 2026-08-11 8/400 2026-08-14 14:44 by ҽѧÀÏÄк¢
[˶²©¼ÒÔ°] Çë½Ì¼æÖ°¾­Ñé +3 Êǰ¢ÎÄѼ 2026-08-09 3/150 2026-08-14 12:07 by HER12025
[»ù½ðÉêÇë] filecode +15 documentary 2026-08-10 17/850 2026-08-14 10:08 by kissu88
[ÎÄѧ·¼²ÝÔ°] °¢ÒÌ +4 ÍôÍô¹ø 2026-08-09 4/200 2026-08-13 19:43 by arzu_hma
[»ù½ðÉêÇë] ¾²µÈ»ù½ð½á¹û +8 gjjjzhong 2026-08-10 21/1050 2026-08-13 17:56 by ÇÒÌý»¢Ð¥
[»ù½ðÉêÇë] ·ÖÏíÒ»ÏÂÎÒ֮ǰÒÑÖÐÇàCµÄ¼Æ»®ÊéµÄfilecode +4 ²¼²¼ºÍÒ»¶þ 2026-08-11 5/250 2026-08-13 12:56 by cratir
[»ù½ðÉêÇë] ½áºÏÈ˹¤ÖÇÄÜ£¬ÖÜÒ×´«Í³ÎÄ»¯£¬filecode´ò·ÖÖÆÀ´ÁË£¬3·ÖÒÔÉÏÏ£ÍûºÜ´ó¡£ +3 Tide man 2026-08-12 4/200 2026-08-13 08:35 by ZJTJZ
[»ù½ðÉêÇë] °ïæ¿´¿´fileCode +7 wwncly 2026-08-10 13/650 2026-08-11 19:36 by ±ùÐÄÓñºøÇç
[»ù½ðÉêÇë] ʲôʱºò³ö½á¹û£¬ÓÐ×ÉѯÇþµÀ£¿£¿£¿ +3 Tide man 2026-08-11 3/150 2026-08-11 17:54 by kudofaye
[»ù½ðÉêÇë] ¹ú×ÔÈ»½á¹û +4 Vierhys 2026-08-10 8/400 2026-08-10 15:06 by Vierhys
[»ù½ðÉêÇë] ÕâÑùµÄfilecodeË­¼û¹ý +11 ²¼²¼ºÍÒ»¶þ 2026-08-08 22/1100 2026-08-10 11:10 by wmfsnow
[»ù½ðÉêÇë] ÃæÉÏÏîÄ¿filecodeаÐÞ +5 Î÷ɽʮÔ 2026-08-09 7/350 2026-08-10 07:32 by ÈÊÑâн´«
[»ù½ðÉêÇë] fileCodeÓÐнâ¶Á£¿ +10 Tide man 2026-08-08 18/900 2026-08-09 12:55 by ÈÊÑâн´«
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û