²é¿´: 1767  |  »Ø¸´: 11
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

317781010

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] Ϊʲô½á¹¹ÓÅ»¯ºÍÄÜ´ø¼ÆËãËùÓõķ½·¨²»Ò»Ñù£¿ ÒÑÓÐ3È˲ÎÓë

ÀîµÈÈËÔÚ×ö¼ÆËãʱ½á¹¹ÓÅ»¯ÓõÄÊÇ¡±BroydenFletcher-Goldfarb-Shannon (BFGS) algorithm ¡±£¬ÕâÀïÌáµ½µÄÕâÖÖÓÅ»¯·½·¨ÊDz»ÊÇÐèÒªÓÃATKÈí¼þÀ´ÊµÏÖ£¿
¶øÄÜ´ø¼ÆËãÓõÄÊÇcastepÄ£¿éÖеġ°GGA-PBE and the sX¡± ¡£ÆäÖеÄÏêϸϸ½Ú¼ûPRB.86.075209¡£
ÄÇôΪʲôÔڽṹÓÅ»¯Ê±²»²ÉÓÃsX»òÕßGGAµÈ·½Ê½ÄØ£¿
ÔÚMS¼ÆËãʱ£¬½á¹¹ÓÅ»¯ºÍÄÜÁ¿¼ÆËã¿ÉÒÔ²»ÓÃÏàͬµÄ·ºº¯Âð£¿ÏÈл¹ý´ó¼Ò£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

317781010

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by KalaShayminS at 2015-05-22 15:43:10
ÕâÊDz»Í¬µÄ½üËÆ£¬²»Í¬functional¼ÆËã³öÀ´µÄÖµÓпÉÄÜ»áÓв»Ð¡µÄ²î¾à¡£Èç¹ûҪģ·ÂÎÄÏ׵Ļ°Ê¹ÓÃÒ»ÑùµÄ¾Í¿ÉÒÔ£¬×Ô¼ºËãµÄ»°¸ù¾ÝÐèҪѡÔñÒ»¸ö±¨µÀ¾Í¿ÉÒÔ¡£...

ÓÐÌ«¶à²»ÖªµÀ£¬µÃ¿´Ê顣ллÄãµÄ»Ø´ð¡£

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
8Â¥2015-05-22 22:30:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
317781010: ½ð±Ò+5 2015-05-22 15:33:27
¡±BroydenFletcher-Goldfarb-Shannon (BFGS) algorithm ¡±ÊǸöÊýѧµÄ×îС»¯·½·¨
¡°GGA-PBE¡°ÊǸöDFTµÄ·ºº¯
Á½Õß²»ÊdzåÍ»¹ØÏµ

ÄÜ´ø¼ÆËãºÍ½á¹¹ÓÅ»¯¶¼ÐèÒªÖ¸¶¨DFT·ºº¯£¬µ«ÊǽṹÓÅ»¯¶îÍâÐèÒª×îС»¯µÄ·½·¨¡£
2Â¥2015-05-22 10:12:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xxxxxxxfc

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
317781010: ½ð±Ò+5 2015-05-22 15:33:14
ÄÇÈËÊDz»ÊÇÓõÄMSËãµÄ£¿BFGSÊÇMSµÄ½á¹¹ÓÅ»¯·½·¨£¬vaspÀïÃæÊÇCG¡¢×¼Å£¶ÙÖ®ÀàµÄ£¬Èç¹ûÊÇMSµÄ»°£¬ÄÇÈ˶à°ë½á¹¹ÓÅ»¯ºÍÄÜ϶¶¼ÊÇGGA£¬Ã»Ê²Ã´ÎÊÌâ°É¡£
3Â¥2015-05-22 14:29:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

317781010

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by xxxxxxxfc at 2015-05-22 14:29:25
ÄÇÈËÊDz»ÊÇÓõÄMSËãµÄ£¿BFGSÊÇMSµÄ½á¹¹ÓÅ»¯·½·¨£¬vaspÀïÃæÊÇCG¡¢×¼Å£¶ÙÖ®ÀàµÄ£¬Èç¹ûÊÇMSµÄ»°£¬ÄÇÈ˶à°ë½á¹¹ÓÅ»¯ºÍÄÜ϶¶¼ÊÇGGA£¬Ã»Ê²Ã´ÎÊÌâ°É¡£

ÊDz»ÊÇÓÃMS¼ÆËãµÄ²»ÖªµÀ£¬ÊÇÓÃCastepÄ£¿é¼ÆËãµÄ¡£×÷ÕßÊÇStewart J. Clark,2 and John Robertson1£¬ÎÒ¸Õ½Ó´¥Õâ¸öÈí¼þ£¬²»Ì«ÊìϤÕâÁ½¸öÈË¡£BFGS»¹ÕæÊÇMSµÄ½á¹¹ÓÅ»¯Ä¬Èϵķ½·¨¡£
»¹ÓиöÎÊÌ⣬¾ÍÊÇÑ¡¶¨½á¹¹ÓÅ»¯Ö®ºó£¬ÏÂÃæµÄfunctionalµÄÑ¡Ôñ²»Í¬£¬±ÈÈçÓÐLDA£¬GGA£¬sX£¬B3LYPµÈÑ¡ÏËûÃǵÄÑ¡Ôñ²»Í¬£¬½á¹¹ÓÅ»¯µÄʱ¼äÒ²²»Ò»Ñù£¬Õâ¸öfunctionalµÄÑ¡Ôñ²»Í¬£¬¶Ô½á¹¹ÓÅ»¯ÓÐʲôӰÏìÂ𣿱ÈÈç²ÉÓÃLDA,GGAµÈ·½Ê½ÓÅ»¯µÄ»°£¬ËÙ¶È»áºÜ¿ì£¬¶ø²ÉÓÃsXÓÅ»¯µÄ»°£¬»áÂýºÜ¶à£¬¶ÔÓ¦µÄ¼ÆËãÒ²ÊÇ¡£
4Â¥2015-05-22 15:33:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 8rmuugja8q 2026-02-22 8/400 2026-02-23 12:22 by alian_214
[»ù½ðÉêÇë] ÌåÖÆÄÚ³¤±²ËµÌåÖÆÄÚ¾ø´ó²¿·ÖÒ»±²×ÓÔڵײ㣬ÈçͬÄãÃÇÒ»Ñù´ó²¿·ÖÆÕͨ½ÌʦæÇÒÊÕÈëµÍ +10 ˲ϢÓîÖæ 2026-02-20 13/650 2026-02-23 11:23 by holypower
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 khieu8v8m0 2026-02-22 8/400 2026-02-23 09:35 by w4l55oybr1
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +5 usprnugpzw 2026-02-21 11/550 2026-02-23 09:24 by w4l55oybr1
[½Ìʦ֮¼Ò] ΪʲôÖйú´óѧ¹¤¿Æ½ÌÊÚÃÇË®ÁËÄÇô¶àËùνµÄ¶¥»á¶¥¿¯£¬µ«»¹ÊÇ×ö²»³öÓîÊ÷»úÆ÷ÈË£¿ +5 »¶ÀÖËÌÒ¶Ýè 2026-02-21 8/400 2026-02-23 09:19 by »¶ÀÖËÌÒ¶Ýè
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 w89i99eaeh 2026-02-22 5/250 2026-02-23 08:04 by w4l55oybr1
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 6/300 2026-02-23 07:59 by w4l55oybr1
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +6 3dfhjxgsh7 2026-02-22 9/450 2026-02-23 07:49 by w4l55oybr1
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 4/200 2026-02-23 06:46 by jsjzfl
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 khieu8v8m0 2026-02-22 5/250 2026-02-23 06:29 by w4l55oybr1
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 8/400 2026-02-23 06:24 by w4l55oybr1
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +5 3dfhjxgsh7 2026-02-22 6/300 2026-02-23 02:04 by 5jlh3qtdvx
[½Ìʦ֮¼Ò] °æÃæ·Ñ¸Ã½»Âð +7 Æ»¹ûÔÚÄÄÀï 2026-02-22 8/400 2026-02-22 22:37 by otani
[»ù½ðÉêÇë] ÃæÉÏ¿ÉÒÔ³¬¹ý30Ò³°É£¿ +4 °¢À­¹±aragon 2026-02-22 4/200 2026-02-22 21:22 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 usprnugpzw 2026-02-21 6/300 2026-02-22 19:48 by w89i99eaeh
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 3dfhjxgsh7 2026-02-22 4/200 2026-02-22 16:52 by khieu8v8m0
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 usprnugpzw 2026-02-21 4/200 2026-02-22 16:27 by khieu8v8m0
[»ù½ðÉêÇë] ¡°ÈËÎÄÉç¿Æ¶øÂÛ£¬Ðí¶àѧÊõÑо¿»¹Ã»ÓдﵽÃñ¹úʱÆÚµÄˮƽ¡± +4 ËÕ¶«ÆÂ¶þÊÀ 2026-02-18 5/250 2026-02-22 16:07 by liangep1573
[»ù½ðÉêÇë] ʲôÊÇÈËÒ»Éú×îÖØÒªµÄ£¿ +4 ˲ϢÓîÖæ 2026-02-21 4/200 2026-02-22 11:44 by huagongfeihu
[»ù½ðÉêÇë] ½ñÄê´ºÍíÓм¸¸ö½ÚÄ¿ºÜ²»´í£¬µãÔÞ£¡ +11 ˲ϢÓîÖæ 2026-02-16 12/600 2026-02-21 21:14 by lq493392203
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û