²é¿´: 1968  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

˼Ïë¼Ò

Òø³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÆäËû¡¿DFT ½»»»¹ØÁªµÄÀí½âÊÇÕâÑùÂ𣿠ÒÑÓÐ4È˲ÎÓë

Ãܶȷºº¯µÄÁé»ê£¡

Ãܶȷºº¯ÀíÂ۵ĺËÐÄÎÊÌâÊÇÔõÑù¾«È·µÄ±í´ï½»»»¹ØÁª·ºº¯£¨ÓÐʱºò·Ö¿ªÐ´³É½»»»·ºº¯ºÍ¹ØÁª·ºº¯£©£¬µ«¾«È·²»Ì«¿ÉÄÜ£¬Ä¿Ç°Ö»ÄÜÕë¶Ô²»Í¬Ìåϵ½èÖú²»Í¬µÄ½üËÆ·½·¨È¥±íʾ½»»»¹ØÁª·ºº¯£¬±ÈÈçLDA, GGA, GW, meta-GGA, B3LYPµÈµÈ¡£

ÎÒµÄÎÊÌ⣺
ÔõÑù´ÓÀíÂÛÉÏÈ¥Àí½âµç×ÓÖ®¼äµÄ½»»»×÷Óú͹ØÁª×÷Óã¿
¼´Ê²Ã´Êǽ»»»×÷Óã¿Ê²Ã´ÊǹØÁª×÷Óã¿

ÎÒµÄÀí½â£º
£¨1£©½»»»×÷ÓÃ
½»»»×÷ÓÃÊÇÆ½ÐÐ×ÔÐýµç×ÓÖ®¼äµÄÅÝÀû²»ÏàÈÝÔ­ÀíËùµ¼Öµģ¬»»¾ä»°ËµÊÇÓÉÓÚ·ÑÃ××ÓϵͳҪÂú×㲨º¯Êý·´¶Ô³ÆÐÔËùµ¼Öµġ£²»Êǵç×ÓÖ®¼äµÄ¾­µä¿âÂØÏ໥×÷Óã¬Õâ¸ö½»»»×÷ÓûήµÍϵͳµÄ×ÜÄÜ¡£
£¨2£©¹ØÁª×÷ÓÃ
¹ØÁª×÷ÓÃÊǵç×ÓÖ®¼äµÄ³¤³ÌɫɢËùµ¼Öµġ£ÊdzýÁ˾­µä¿âÂØÏ໥×÷Óú;«È·HFÄÜÖ®ÍâµÄÄÜÁ¿£¬Õâ¸öÄÜÁ¿Ã»Óаüº¬ÔÚHartree-Fork½üËÆÖС£

ÎÒÑо¿µÚÒ»Ô­ÀíÀíÂÛ֪ʶ°ëÄêÁË£¬ÒÔÉÏÊÇÎÒ¸öÈ˵ÄÀí½â£¬µ«ÎÒ¾õµÃ¶Ô½»»»¹ØÁª×÷Óã¬ÓÈÆäÊǹØÁª×÷ÓÃÀí½âµÄ²»ÊǺÜ͸²à£¬Ï£Íû¸ßÈËÄܰïÎÒÖ¸µãһϡ£Ð»Ð»¡£
×ö¼ÆË㣬²»ÄÜÖ»»áÓÃÈí¼þ£¬Òª¶ÔÆäÀíÂÛ²¿·ÖÓÐÒ»¶¨µÄÈÏʶ£¬·ñÔòÎÒÃǾͱ»Èí¼þÕâ¸ö¿ò¿òÀ§×¡ÁË£¬ÓÀÔ¶²»»áÓдóµÄ·¢Õ¹¡£
Õæ³ÏÏ£Íû´ó¼Ò»ý¼«·¢ÑÔ£¬°ÑÕâ¸öÎÊÌâÌÖÂÛÇå³þ£¬ÏÈлл¸÷λÁË¡£
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

future_wl

ľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ËùνµÄµç×ÓÖ®¼äµÄÆÁ±ÎЧӦÊDz»ÊǹØÁª×÷ÓÃÖеÄÒ»²¿·ÖÄØ£¿
δÀ´¾ÍÊÇÏÖÔÚ
5Â¥2013-04-17 11:24:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

ÈñÀûµÄË鯬

ľ³æ (ÕýʽдÊÖ)

star watcher

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
cenwanglai(½ð±Ò+1):лл²ÎÓëÌÖÂÛ! 2010-08-27 09:45:56
HFµÄ½»»»Ïî¾ÍÊÇ×ÔÐýƽÐеç×Ó̬¼äµÄ¿âÂØÏ໥×÷Óã¬Ïà¹ØÏîÊÇÓÉÓÚ×ÔÐýÈ¡·´Æ½Ðеĵç×ÓÏ໥×÷Ó᣽»»»ÏîÊÇÏ໥×÷ÓùþÃܶٵÄÒ»½×΢ÈŽá¹û¡£HF¼ÆËã²¢²»°üÀ¨Ïà¹ØÄÜ£¬ÒòΪÔÚ×÷¶þ½×΢ÈÅʱÓз¢É¢À§ÄÑ¡£¾ßÌåÔÚÀîÕýÖеĹÌÌåÀíÂÛµÚËÄÕÂÓбȽÏÏêϸµÄÍÆµ¼¡£

[ Last edited by ÈñÀûµÄË鯬 on 2010-8-27 at 14:03 ]
2Â¥2010-08-27 07:37:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ò¬½¬·¹

Òø³æ (³õÈëÎÄ̳)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
cenwanglai(½ð±Ò+1):лл²ÎÓëÌÖÂÛ 2010-08-27 20:56:30
³¤³ÌɫɢÊÇʲô¶«Î÷°¡£¿ºÇºÇ¡£

½»»»ÏîÊÇ×ÔÐýµÄ½á¹û¡£
Ïà¹ØÏîµÄÖØµãÔÚÓÚ£º´«Í³µÄHFÏà¹ØÖ»¿¼ÂÇÁ˶þÌåÏà¹Ø£¬¶øÊµ¼ÊÌåϵ´æÔÚ¶àÌ幨Áª¡£±ÈÈçÈý¸öµç×ÓµÄÌåϵ£¬ÓÉÓÚµÚÈýµç×ӵĴæÔÚ£¬¶ÔµÚÒ»µÚ¶þµç×ÓÖ®¼äµÄÅųâ×÷ÓÃÆðµ½ÁËÆÁ±Î×÷Óá£
3Â¥2010-08-27 13:14:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
cenwanglai(½ð±Ò+1):лл²ÎÓë! 2010-08-27 20:56:53
½»»»Êµ¼ÊÊÇÒ»ÖÖÁ¿×ÓЧӦ¡£
¶ø¹ØÁªÊDz¨º¯ÊýÖ®¼äµÄ¹ØÁªÐÔ£¬ÊÂʵÉϲ¨º¯ÊýÊDz»ÄÜд³Éµ¥Á£×Ó²¨º¯ÊýµÄ¡£Õâ·´Ó³¹ØÁªµÄÏ໥×÷Ó᣶øÎªÁËÑо¿ÎÊÌâ·½±ã£¬¼ò»¯¼ÆË㣬±ØÐëд³Éµ¥Á£×Ó²¨º¯Êý¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
4Â¥2010-08-27 14:37:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 281Çóµ÷¼Á +3 Koxui 2026-03-24 4/200 2026-03-24 22:59 by barlinike
[¿¼ÑÐ] 300·Ö£¬²ÄÁÏ£¬Çóµ÷¼Á£¬Ó¢Ò»Êý¶þ +5 ³¬ÔÞµÄ 2026-03-24 5/250 2026-03-24 21:07 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Çóµ÷¼Á323²ÄÁÏÓ뻯¹¤ +3 1124361 2026-03-24 3/150 2026-03-24 20:24 by peike
[¿¼ÑÐ] µ÷¼Á +4 13853210211 2026-03-24 4/200 2026-03-24 19:44 by ms629
[¿¼ÑÐ] ²ÄÁÏר˶ÕÒµ÷¼Á +5 ¹þ¹þ¹þºðºðºð¹þ 2026-03-23 5/250 2026-03-24 19:07 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] ²ÄÁÏ292µ÷¼Á +8 éÙËÌ˼ÃÀÈË 2026-03-23 8/400 2026-03-24 16:33 by laoshidan
[¿¼ÑÐ] 081700 µ÷¼Á 267·Ö +9 ÃÔÈ˵Ĺþ¹þ 2026-03-23 9/450 2026-03-24 11:58 by 544594351
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤´óѧ081700£¬³õÊÔ·ÖÊý271 +5 kotoko_ik 2026-03-23 6/300 2026-03-24 10:29 by ѧÊõ°áשer
[¿¼ÑÐ] »·¾³Ñ§Ë¶288Çóµ÷¼Á +8 ƤƤƤ123456 2026-03-22 8/400 2026-03-23 23:47 by ÈÈÇéɳĮ
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ 070300 ѧ˶ 336·Ö Çóµ÷¼Á +7 vvÃÔ 2026-03-22 7/350 2026-03-23 23:44 by Txy@872106
[¿¼ÑÐ] ¿¼Ñл¯Ñ§308·ÖÇóµ÷¼Á +7 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 8/400 2026-03-23 18:39 by macy2011
[¿¼ÑÐ] 291 Çóµ÷¼Á +4 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 5/250 2026-03-23 16:46 by »¯¹¤2026½ì±ÏÒµÉ
[¿¼ÑÐ] 350Çóµ÷¼Á +6 weudhdk 2026-03-19 6/300 2026-03-23 15:47 by tangyuan0840221
[¿¼ÑÐ] 276Çóµ÷¼Á +3 YNRYG 2026-03-21 4/200 2026-03-23 08:31 by ×íÔÚ·çÀï
[¿¼ÑÐ] 298Çóµ÷¼ÁÒ»Ö¾Ô¸211 +3 Éϰ¶6666@ 2026-03-20 3/150 2026-03-22 15:50 by ColorlessPI
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +3 Çñgl 2026-03-20 7/350 2026-03-21 19:05 by 15709483992
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
[¿¼ÑÐ] 294Çóµ÷¼Á²ÄÁÏÓ뻯¹¤×¨Ë¶ +15 ݤÎÉ­ÁÖ 2026-03-18 15/750 2026-03-20 23:28 by JourneyLucky
[¿¼ÑÐ] 330Çóµ÷¼Á +4 С²Ä»¯±¾¿Æ 2026-03-18 4/200 2026-03-20 23:13 by JourneyLucky
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧÎïÀíѧԺ£¬Ò»Ö¾Ô¸»ª¿Æ070200ѧ˶£¬346Çóµ÷¼Á +4 ÎÒ²»ÊÇÒ»¸ù´Ð 2026-03-18 4/200 2026-03-19 09:11 by ¸¡ÔÆ166
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û