²é¿´: 11951  |  »Ø¸´: 38
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

[½»Á÷] Äı¾Êé¶ÔÄúÑ§Ï°ÕÆÎÕDFT°ïÖú×î´ó£¿


ºÜ¶à³æ×ÓѧϰÃܶȷºº¯ÀíÂÛ¶¼ÊÇ×Ô¼º¿´ÊéºÍÎÄÏ׿ªÊ¼ÈëÃŵ쬴ÓÍêÈ«µÄÃÅÍ⺺¿ªÊ¼£¬¶Á¹ýºÜ¶àÊ飬·­¹ýºÃ¶àÎÄÏ×£¬²Å¿ªÊ¼ÂýÂýÀí½âÕâÒ»ÀíÂÛ¡£´ó¼ÒÁÄÁÄ×Ô¼º¿´¹ýµÄ¸Ð¾õµ½¶Ô×Ô¼º°ïÖú×î´óµÄDFTµÄÊé°É¡£ÒÔ×Ô¼ºÎªÀý£¬¸Ð¾õ°ïÖú×î´óµÄÊéÊÇRichard M. MartinдµÄElectronic Structure: Basic Theory and Practical Methods¡£ÁãÁãÐÇÐǵؿ´£¬ÂýÂýÁì»á£¬ËäÈ»ÊéÖеÄÍÆµ¼²»ÊǺÜÏêϸ£¬ËäÈ»Éæ¼°ÃæºÜ¹ã£¬µ«ÊǾßÌ嵽ÿ¸ö֪ʶµãÉϺܶಿ·Ö¹ýÓÚ¼òÂÔ£¬µ«ÊǶÔÓÚ¿ªÊ¼ÈÏʶDFTµÄ·½·½ÃæÃ滹ÊǶÁµ½µÄ×îºÃµÄÒ»±¾½Ì²Ä¡£ÄúÄØ£¿Äı¾Êé¶ÔÄúÕÆÎÕDFTµÄ°ïÖú×î´ó£¿

ÏÂÃæµÄÁ´½ÓÊÇwuli8ÈÙ°æÌṩµÄÏÂÔØÌû×ÓµÄÁ´½Ó
http://muchong.com/bbs/viewthread.php?tid=1078186


[ Last edited by uuv2010 on 2012-1-6 at 23:28 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»ÐÔÔ­Àí VASP µÚÒ»ÐÔÔ­ÀíÏà¹ØÎĵµ Materials-studio
DSSC£¨Æ«ÖØÒÔTiO2Ϊ¹âÑô¼«×ÊÁϵÄÊÕ¼¯) ÄÉÃ׽ṹ̫ÑôÄÜת»»×¨¼­ ¿ÆÑм¼ÇÉ ÄÉÃײÄÁÏ£¨MECHANISM)
first principle Gaussian ¼ÆËãÄ£Äâ Ä£ÄâÏà¹Ø
Á¿»¯ VASPÏà¹ØÖ÷Ìâ ÓÐÓõĶ«¶« µÚÒ»ÐÔÔ­Àí´¢±¸ÖªÊ¶
²ÄÁϼÆËã½Ì³Ì µÚÒ»ÐÔÔ­Àí ÆäËû ʵÑé
¿¼ÑÐ

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

vicsxc

Òø³æ (ÕýʽдÊÖ)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
liliangfang(½ð±Ò+1): ¶àл·ÖÏí 2012-01-08 09:15:13
liliangfang: ×îºÃ°ÑÁ¬½ÓÌùÉÏ£¬Ð»Ð» 2012-01-08 09:16:23
uuv2010:±à¼­ÄÚÈÝ 2012-01-08 10:51
uuv2010: »ØÌûÖö¥ 2012-02-08 22:15:30
ÒýÓûØÌû:
6Â¥: Originally posted by vicsxc at 2012-01-07 02:36:20:
Introduction to density functinal theory

ÎÒÒѾ­°ÑÕâ±¾ÊéIntroduction to DFT ºÍÁíÒ»±¾ÊéA chemist's guide to DFT µÄµç×Ó°æ·ÖÏíÁË£¬Ï£Íû¶Ô´ó¼ÒÓÐËù°ïÖú£¬Ò²Ï£ÍûÄǸöºÃÆÀ¹þ

http://muchong.com/bbs/viewthread.php?tid=4026322

[ Last edited by uuv2010 on 2012-1-8 at 10:51 ]
23Â¥2012-01-07 23:08:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 39 ¸ö»Ø´ð

stxjlyh

гæ (³õÈëÎÄ̳)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
uuv2010(½ð±Ò+1): »¶Ó­²Î¼Ó½»Á÷ 2012-01-07 11:59:03
uuv2010(½ð±Ò+1): Õâ±¾ÊéµÄÈ·²»´í£¡ 2012-01-07 12:02:37
uuv2010: »ØÌûÖö¥ 2012-02-08 22:14:44
a Bird's - Eye View of Density-Functional Theory...........
4Â¥2012-01-07 00:21:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jwucn

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
uuv2010(½ð±Ò+1): »¶Ó­²Î¼Ó½»Á÷ 2012-01-07 11:59:10
uuv2010(½ð±Ò+1): ¿ÉÓеç×Ó°æ»òÕßÍøÂçÁ´½Ó·ÖÏí£¿Ð»Ð»£¡ 2012-01-07 12:03:12
uuv2010: »ØÌûÖö¥ 2012-02-08 22:14:46
foundamental theory of the first principle
5Â¥2012-01-07 00:28:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

vicsxc

Òø³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
uuv2010(½ð±Ò+1): »¶Ó­²Î¼Ó½»Á÷ 2012-01-07 11:59:17
uuv2010(½ð±Ò+1): ¿ÉÓеç×Ó°æ»òÕßÍøÂçÁ´½Ó·ÖÏí£¿Ð»Ð»£¡ 2012-01-07 12:03:33
uuv2010: »ØÌûÖö¥ 2012-02-08 22:14:48
Introduction to density functinal theory
6Â¥2012-01-07 02:36:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[²©ºóÖ®¼Ò] ÊÛSCIÎÄÕ£¬ÎÒ:8O.5.5.1O.54,¿ÆÄ¿È«,¿ÉÊ®¼± +4 ASdOkHsho7FD 2026-08-28 5/250 2026-08-29 14:24 by jCd0dEvKHShX
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼± +3 ASdOkHsho7FD 2026-08-28 4/200 2026-08-29 14:13 by jCd0dEvKHShX
[»ù½ðÉêÇë] Â鷳ר¼ÒÃÇ¿´¿´ÆÀίÃǵÄÒâ¼û£¨F¿ÚÃæÉÏ£© +5 gdd2018 2026-08-28 10/500 2026-08-29 14:10 by Jacob678
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O55.1.O.54,¿ÆÄ¿È«,¿ÉÊ®¼± +3 ASdOkHsho7FD 2026-08-28 4/200 2026-08-29 13:51 by jCd0dEvKHShX
[½Ìʦ֮¼Ò] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O54,¿ÆÄ¿È«,¿ÉÙ¤¼± +4 ASdOkHsho7FD 2026-08-28 5/250 2026-08-29 11:49 by jCd0dEvKHShX
[ÕÒ¹¤×÷] ÊÛSCIÎÄÕ£¬ÎÒ:8O5.5.1.O.54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 ASdOkHsho7FD 2026-08-28 6/300 2026-08-29 11:29 by jCd0dEvKHShX
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÆÀÉóÒâ¼û +13 wangmingqi 2026-08-28 19/950 2026-08-29 10:22 by Poppy1104
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +16 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 18/900 2026-08-29 10:18 by winsaint
[»ù½ðÉêÇë] »ù½ð²»ÖУ¬¹²Ãã +11 eulota 2026-08-26 11/550 2026-08-28 14:22 by »ðÐdz¬ÈËxi
[»ù½ðÉêÇë] ÉêÇëɾ³ý±¾Ìû +6 lyz123lyz 2026-08-27 7/350 2026-08-27 17:31 by Äþ¾²ÖÂÔ¶sy
[»ù½ðÉêÇë] »ù½ðδÖУ¬ÕâÖÖ´ð¸´ÊÇÄ£°åÂ𣿠+5 zhaosm1982 2026-08-27 6/300 2026-08-27 16:00 by lfy8008
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +7 process2012 2026-08-23 10/500 2026-08-26 19:23 by hmhminy
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+25 ľˮ˼¶¹ 2026-08-25 28/1400 2026-08-26 14:53 by draco1987
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +23 koalala 2026-08-24 26/1300 2026-08-26 14:29 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] Ϊʲô¹ú×ÔÈ»²»ÄÜÖ±½Ó¹«²¼ +4 bjdxyxy 2026-08-26 4/200 2026-08-26 13:12 by qingmu1201
[»ù½ðÉêÇë] ¹úºÏÀïÃæÄÜ¿´µ½ÁË +7 Ò»»³Ü°Çï 2026-08-26 7/350 2026-08-26 11:23 by zhaosm1982
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ (½ð±Ò+10) +6 ziyangfang 2026-08-25 9/450 2026-08-25 20:26 by huagongfeihu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û