±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 4517  |  »Ø¸´: 15

gaoenlai110

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
10Â¥: Originally posted by ÂþÌìÆ®Ñ© at 2015-11-29 09:27:46
DFT±¾Éí¾ÍËã²»×¼gap£¬ÄãҪʲô׼ȷֵ£¿...

DFT ¼ÆËãband gapÊDz»ÊǾÍÊÇEn+1-E0£¬Õâ²»ÊÇIPÂ𣿶øÕæÊµµÄÊÇÁ½¸ö״̬(N+1ºÍN-1)Ïà¼õ£¿ÕâÑù²»ÊÇÌìÈ»µØÈ±ÉÙÒ»Ïî|EA|ÁËÂð£¿ÕâÊDz»ÊÇ´ó¶àÊýDFT£¨ÀýÈçPBE-GGA£©µÍ¹À´øÏ¶µÄÔ­Òò£¿¶øÏñÓÐЩ·ºº¯HSE06Äܹ»¶Ô´ËÐÞÕý£¿ÊÇÕâÑùÂ𣿴¿Êô´§²â£¬»¹Ã»À´µÃ¼°Ï¸ÖÂÑо¿Ò»ÏÂÎÄÏס£
11Â¥2015-11-29 11:21:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wujianxinfa

Í­³æ (³õÈëÎÄ̳)

¹âѧ´øÏ¶Ò»°ãСÓÚµçѧ´øÏ¶¡£
ʵÑéÖеĹâѧ´øÏ¶ÊÇÎüÊÕ¹âÆ×µÄ±ßÔµ£¬Ò²¾ÍÊÇ´ú±í²ÄÁÏÄÜÎüÊÕµÄ×îµÍÄÜÁ¿µÄ¹â¡£
¶øÎüÊÕ¹âÆ×µÄÿһ¸ö̬£¬¶¼ÊÇһϵÁÐԾǨµÄ×éºÏ¡£
ÿһ¸öԾǨ£¬¼¤·¢ÄÜ=Äܼ¶²î-¼¤×ÓÊø¸¿ÄÜ
ÔÚµÍÄÜÁ¿´¦£¬¼¤×ÓÊø¸¿ÄÜÍùÍù±È½Ï´ó£¬Òò´Ë£¬¹âѧ´øÏ¶Óëµçѧ´øÏ¶»¹ÊÇÍêÈ«²»Í¬µÄ¡£
¼ÆËãµçѧ´øÏ¶£¬DFTµÄ»°£¬ÐèÒª¸ß¼¶µÄ·ºº¯²ÅÄܵõ½±È½Ï׼ȷµÄ½á¹û£¬GW·½·¨ËãµÄ¸ü׼ȷһЩ¡£
¶ø¼ÆËãÎüÊÕ¹âÆ×£¬µ±È»ÊÇÇó½âBSE·½³ÌÁË¡£
²ËÄñ
12Â¥2015-12-01 01:07:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ľéÈ1125

гæ (³õÈëÎÄ̳)

Ëͺ컨һ¶ä
ÏÂÔØ¿´¿´Ñ§Ï°ÖªÊ¶
13Â¥2017-10-09 16:09:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lgxbmwl2007

Í­³æ (³õÈëÎÄ̳)

Ëͺ컨һ¶ä
adasas
14Â¥2017-10-29 23:57:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

°¢ÌÎÀ´Ò²

гæ (³õÈëÎÄ̳)

Ëͺ컨һ¶ä
ÊÕ²ØÑ§Ï°Ò»Ï¡£
15Â¥2018-01-12 14:59:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

quantum999

½ð³æ (ÖøÃûдÊÖ)

16Â¥2018-01-17 08:39:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gaoenlai110 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 281Çóµ÷¼Á +4 ÑÇ¿ËÎ÷good 2026-03-26 6/300 2026-03-29 21:06 by °¡Àî999
[¿¼ÑÐ] 070305¸ß·Ö×Ó»¯Ñ§ÓëÎïÀí 304·ÖÇóµ÷¼Á +12 c297914 2026-03-28 12/600 2026-03-29 16:21 by Serene1974
[¿¼ÑÐ] 318Ò»Ö¾Ô¸¼ªÁÖ´óѧÉúÎïÓëÒ½Ò© Çóµ÷¼Á +4 óÆÐÐÖÂÔ¶. 2026-03-28 4/200 2026-03-29 11:55 by longlotian
[¿¼ÑÐ] 348Çóµ÷¼Á +5 СÀÁ³æ²»ÀÁÁË 2026-03-28 5/250 2026-03-29 10:34 by ÌÆãå¶ù
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +9 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 10/500 2026-03-28 22:17 by chemzp
[¿¼ÑÐ] 316Çóµ÷¼Á +7 ½­´Ç666 2026-03-26 7/350 2026-03-28 21:28 by sanrepian
[¿¼ÑÐ] ҩѧ105500Çóµ÷¼Á +3 Ssun¡£¡£ 2026-03-28 3/150 2026-03-28 11:24 by lxf170613
[¿¼ÑÐ] 292Çóµ÷¼Á +14 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 15/750 2026-03-28 08:45 by WYUMater
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£Àí¹¤ÄÜÔ´¶¯Á¦£¨085800£©310·ÖÇóµ÷¼Á +3 zhangmingc 2026-03-27 4/200 2026-03-27 19:01 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] Çóµ÷¼Á +4 Áã°Ë# 2026-03-27 4/200 2026-03-27 18:07 by yu221
[¿¼ÑÐ] 085600£¬²ÄÁÏÓ뻯¹¤321·Öµ÷¼Á +4 ´ó²öС×Ó 2026-03-27 6/300 2026-03-27 14:11 by ËÉ»¨¸×1201
[¿¼ÑÐ] 085601 ²ÄÁϹ¤³Ì 313·Ö Çóµ÷¼Á +5 Ong3 2026-03-27 5/250 2026-03-27 12:24 by goldfish51
[¿¼ÑÐ] ¿¼Ñе÷¼Á +10 ºôºô£¿~+123456 2026-03-24 10/500 2026-03-27 11:46 by wangjy2002
[¿¼ÑÐ] 286Çóµ÷¼Á +4 lim0922 2026-03-26 4/200 2026-03-27 10:28 by guoweigw
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó£¬085400£¬320£¬Çóµ÷¼Á +4 gdlf9999 2026-03-24 4/200 2026-03-25 23:01 by boxking200
[¿¼ÑÐ] 0854AI CV·½ÏòÕÐÊÕµ÷¼Á +4 ÕÂСÓã567 2026-03-23 4/200 2026-03-25 17:04 by CoderLoser
[¿¼ÑÐ] 344Çóµ÷¼Á +3 desto 2026-03-24 3/150 2026-03-24 10:09 by ²«»÷518
[¿¼ÑÐ] ²ÄÁÏ/ũҵרҵ£¬07/08¿ªÍ·¾ù¿É£¬¹ýÏß¾ÍÐÐ +3 ºÇßíŶ»í 2026-03-23 4/200 2026-03-23 22:30 by Íô£¡£¿£¡
[¿¼ÑÐ] 269Çóµ÷¼Á +4 ÎÒÏë¶ÁÑÐ11 2026-03-23 4/200 2026-03-23 21:25 by pswait
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³£¬×Ü·Ö308Çóµ÷¼Á +7 īīĮ 2026-03-23 8/400 2026-03-23 20:36 by Creta
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û