Znn3bq.jpeg
²é¿´: 10617  |  »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:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
uuv2010(½ð±Ò+1): Óеç×Ó°æ¿ÉÒÔ·ÖÏíÂð£¿Ð»Ð»£¡ 2012-01-07 12:00:24
uuv2010: »ØÌûÖö¥ 2012-02-08 22:14:54
»ÆÃÀ´¿µÄµÚÒ»ÐÔÔ­Àí½²Ï°°à½²Òå
8Â¥2012-01-07 10:42:11
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
[¿¼ÑÐ] 297£¬¹¤¿Æµ÷¼Á? +3 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-14 3/150 2026-04-15 22:02 by noqvsozv
[¿¼ÑÐ] 291·Öµ÷¼Á +11 Éϰ¶Ð¡Ó¨¼ÓÓÍ 2026-04-09 12/600 2026-04-15 21:55 by noqvsozv
[¿¼ÑÐ] 291 Çóµ÷¼Á +40 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 41/2050 2026-04-15 21:54 by noqvsozv
[¿¼ÑÐ] 22408 312Çóµ÷¼Á +20 ÃÅ·ÃþÃþ 2026-04-14 21/1050 2026-04-15 20:39 by cuisz
[¿¼ÑÐ] 085404 22408 309·ÖÇóµ÷¼Á +9 lzmk 2026-04-14 10/500 2026-04-15 20:02 by ѧԱJpLReM
[¿¼ÑÐ] 0854µ÷¼Á +13 ³¤¹­°Á 2026-04-12 16/800 2026-04-15 13:45 by fenglj492
[¿¼ÑÐ] 310Çóµ÷¼Á +16 666ÕæºÃ 2026-04-11 18/900 2026-04-15 13:28 by ºÚ¿Æ¼¼¿óÒµ
[¿¼ÑÐ] 297¹¤¿Æµ÷¼Á? +14 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-13 15/750 2026-04-15 13:25 by ºÚ¿Æ¼¼¿óÒµ
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-11 12/600 2026-04-14 15:37 by zs92450
[¿¼ÑÐ] 305Çóµ÷¼Á +8 Â꿨°Í¿¨boom 2026-04-11 8/400 2026-04-14 09:04 by pengliang8036
[¿¼ÑÐ] ¿¼ÑÐÓ¢Ò»ÊýÒ»338·Ö +9 ³¤½­´óѧ¶«Ð£Çø 2026-04-13 10/500 2026-04-14 00:41 by Íõ¬Bè±
[¿¼ÑÐ] 332Çóµ÷¼Á +15 ½¶½¶123 2026-04-10 15/750 2026-04-13 23:12 by pies112
[¿¼ÑÐ] Ò»Ö¾Ô¸Ïôó0856£¬306Çóµ÷¼Á +15 Bblinging 2026-04-11 15/750 2026-04-11 22:53 by 314126402
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤329·ÖÇóµ÷¼Á +16 Ò¶zilin 2026-04-10 16/800 2026-04-11 11:04 by may_ÐÂÓî
[¿¼ÑÐ] Ò»Ö¾Ô¸±±Àí¹¤298Ó¢Ò»Êý¶þÒÑÉϰ¶£¬¸Ðл¸÷λÀÏʦ +14 Reframe 2026-04-10 16/800 2026-04-10 23:07 by caotw2020
[¿¼ÑÐ] Çóµ÷¼Á +5 ²»»á·ÉµÄÓã@ 2026-04-10 5/250 2026-04-10 19:07 by chemisry
[¿¼ÑÐ] 314Çóµ÷¼Á +18 xhhdjdjsjks 2026-04-09 19/950 2026-04-10 18:53 by HPUCZ
[¿¼ÑÐ] Çൺ¿Æ¼¼´óѧ²ÄÁÏѧԺ£¬»·¾³Ñ§Ôºµ÷¼Á²¹Â¼4ÔÂ10ÈÕÒÔǰ¶¼¿ÉÒÔ +3 1Çà¿Æ´ó¡£ 2026-04-09 5/250 2026-04-10 09:58 by ôæôæÒ»ÊéÉú
[¿¼ÑÐ] 332£¬085601Çóµ÷¼Á +12 ydfyh 2026-04-09 14/700 2026-04-09 17:28 by wp06
[¿¼ÑÐ] 083200 ³õÊÔ305·Ö Çóµ÷¼Á Ôݲ»¿¼ÂÇ¿çרҵ +15 Claireyyyy 2026-04-09 15/750 2026-04-09 16:11 by zhuimr
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û