²é¿´: 1974  |  »Ø¸´: 6

minisun

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ÓÃTDDFT¼ÆËãÎüÊÕ¹âÆ×ʱ£¬¶àÖØ¶Èµ½µ×ÊÇ1»¹ÊÇ3ÄØ£¿

ÈçÌ⣬°´ÕÕgaussian×Ô´øµÄÀý×Ó£¬ÒòΪÊÇÓûù̬µÄ½á¹¹¼ÆËãµÄ£¬¶àÖØ¶ÈÓ¦¸ÃÓÃ1£¬¿ÉÊÇÎÞÂÛÓöà´óµÄ»ù×éͬʱҲ¿¼ÂÇÁËÈܼÁЧӦ£¬ÀíÂÛÖµÓëʵÑéÖµ×ÜÊÇÏà²î¼¸Ê®¸ö²¨Êý£¬¶øÎÄÏ×Ö»Ïà²î¼¸¸ö²¨Êý£¬ÉõÖÁ²î²»¶à£¬ÎÊÌâ³öÔÚÄÄÀïÄØ£¿ÇëÇó°ïÖú£¬Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÿÌìÐÄÆ½ÆøºÍ¡¢½¡½¡¿µ¿µµÄ»îמÍÊÇÐÒ¸££¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

ÄÜÁ¿²î¼¸Ê®¸ö²¨Êý£¬ÒѾ­¼«Æä¾«È·ÁË¡£
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
2Â¥2011-06-05 22:32:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yongleli

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

minisun(½ð±Ò+10): ·Ç³£¸ÐлÄãµÄ°ïÖú£¡ÎÒÖªµÀCPU»áÓ°Ïì¼ÆËãËÙ¶È£¬»¹»áÓ°Ïì¼ÆËã½á¹û£¿ÎÒÓõÄÊÇËÄºËµÄ 2011-06-09 13:04:10
ÒýÓûØÌû:
Originally posted by minisun at 2011-06-05 16:50:40:
ÈçÌ⣬°´ÕÕgaussian×Ô´øµÄÀý×Ó£¬ÒòΪÊÇÓûù̬µÄ½á¹¹¼ÆËãµÄ£¬¶àÖØ¶ÈÓ¦¸ÃÓÃ1£¬¿ÉÊÇÎÞÂÛÓöà´óµÄ»ù×éͬʱҲ¿¼ÂÇÁËÈܼÁЧӦ£¬ÀíÂÛÖµÓëʵÑéÖµ×ÜÊÇÏà²î¼¸Ê®¸ö²¨Êý£¬¶øÎÄÏ×Ö»Ïà²î¼¸¸ö²¨Êý£¬ÉõÖÁ²î²»¶à£¬ÎÊÌâ³öÔÚÄÄÀïÄØ£¿ ...

1. ÄãµÄÈí¼þ¡¢·ºº¯¡¢ÈܼÁ»¯Ä£ÐÍ£¨PCM»¹ÊÇCPCM£¿
°ë¾¶ÊÇÓõÄUA0»¹ÊÇUAKS»¹ÊÇUAHF»¹ÊDZðµÄ£¿£©¸ú±ðÈËÒ»ÑùÂð£¿
1.5.ÄãÓõÄCPU¸ú±ðÈËÒ»ÑùÂð£¿
2. TDDFTĿǰµÄƽ¾ùÎó²îÔÚ0.3eV£¬ºÃµÄ½á¹ûҲҪƽ¾ù²î0.2eV¡£
  »¹Òª¿¼ÂÇÓõIJ»ÊÇͬÑùµÄCPU£¬¼¸Ê®²¨ÊýÊǺÜÕý³£µÄ¡£
  

ÓÑÇéÍÆ¼ö£º
I. Ciofini×éÀïÓиöѧÉúÓÃG03×öÁ˺ܶàTDDFTµÄÎÄÕ£¬
ѧϰTDDFTµÄ»°¿ÉÒÔ¿´ËûÃÇ×éµÄ¡£
3Â¥2011-06-06 12:59:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¸úyongleliÏÈÉúÒ»ÆðÍÆ¼öÏ¡£
Jianzhuang Jiang¿ÎÌâ×éµÄYuexing ZhangÓÃG03×öÁ˺ܶàTDDFTµÄÎÄÕ£¬
ѧϰTDDFTµÄ»°¿ÉÒÔ¿´ËûÃÇ×éµÄ¡£
4Â¥2011-06-06 16:39:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yongleli

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by yongleli at 2011-06-06 12:59:35:
1. ÄãµÄÈí¼þ¡¢·ºº¯¡¢ÈܼÁ»¯Ä£ÐÍ£¨PCM»¹ÊÇCPCM£¿
°ë¾¶ÊÇÓõÄUA0»¹ÊÇUAKS»¹ÊÇUAHF»¹ÊDZðµÄ£¿£©¸ú±ðÈËÒ»ÑùÂð£¿
1.5.ÄãÓõÄCPU¸ú±ðÈËÒ»ÑùÂð£¿
2. TDDFTĿǰµÄƽ¾ùÎó²îÔÚ0.3eV£¬ºÃµÄ½á¹ûҲҪƽ¾ù²î0.2eV¡£
  »¹ ...

˵CPUÊÇÖ¸¼ÆËãµÄСÊýµã×îºó¼¸Î»ÊÇÒªÓвî±ðµÄ¡£
ÒòΪÄÜÁ¿µ¥Î»ÊÇHartree£¬
»»Ëã³Ékcal/molµÄ»°Õâ¸ö²î±ð¿ÉÄܾͱȽÏÃ÷ÏÔÁË¡£
²»¹ýÎÒ×Ô¼ºÃ»²âÊÔ¹ý¡£
½¨ÒéÓÐÐËȤµÄÈË×Ô¼º²âÊÔһϣ¬
¿´¿´²»Í¬CPU¼ÆËãͬһ¸öÈÎÎñ»á²î¶àÉÙ¡£
5Â¥2011-06-09 19:56:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by yjcmwgk at 2011-06-06 16:39:23
¸úyongleliÏÈÉúÒ»ÆðÍÆ¼öÏ¡£
Jianzhuang Jiang¿ÎÌâ×éµÄYuexing ZhangÓÃG03×öÁ˺ܶàTDDFTµÄÎÄÕ£¬
ѧϰTDDFTµÄ»°¿ÉÒÔ¿´ËûÃÇ×éµÄ¡£

ËÆºõºÜÏñ´ó¸ÅÓëÄãµÄ¿ÎÌâ×éºÜ½Ó½ü......
6Â¥2014-01-02 00:37:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

ÒýÓûØÌû:
6Â¥: Originally posted by ZJboy at 2014-01-02 00:37:03
ËÆºõºÜÏñ´ó¸ÅÓëÄãµÄ¿ÎÌâ×éºÜ½Ó½ü.........

Ëû¾ÍÊÇÎÒ´óʦÐÖѽ£¬´øÎÒÈëÃŵĴóʦÐÖ
7Â¥2014-01-02 08:55:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ minisun µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] Áº³ÉΰÀÏʦ¿ÎÌâ×é»¶Ó­ÄãµÄ¼ÓÈë +9 һѼѼӴ 2026-03-14 11/550 2026-03-19 17:22 by £¡±¾°µÒ»´Î£¡
[¿¼ÑÐ] ÕÐÊÕµ÷¼Á˶ʿ +4 lidianxing 2026-03-19 10/500 2026-03-19 16:05 by Óà÷ëÓà
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +6 .6lL 2026-03-18 6/300 2026-03-19 15:41 by haoshis
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +11 yangfz 2026-03-17 11/550 2026-03-19 15:06 by houyaoxu
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
[¿¼ÑÐ] Çóµ÷¼Á +3 Mqqqqqq 2026-03-19 3/150 2026-03-19 14:11 by peike
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +3 @taotao 2026-03-19 3/150 2026-03-19 14:07 by peike
[¿¼ÑÐ] »¯Ñ§Çóµ÷¼Á +3 ÁÙÔó¾³llllll 2026-03-17 4/200 2026-03-19 13:59 by houyaoxu
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +5 hanamiko 2026-03-18 5/250 2026-03-18 20:19 by ÐÇ¿ÕÐÇÔÂ
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +4 beefly 2026-03-14 4/200 2026-03-17 22:04 by »ÆÄñÓÚ·ÉChao
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[¿¼ÑÐ] 332Çóµ÷¼Á +6 Zz°æ 2026-03-13 6/300 2026-03-17 17:03 by ruiyingmiao
[¿¼ÑÐ] 302Çóµ÷¼Á +4 С¼Öͬѧ123 2026-03-15 8/400 2026-03-17 10:33 by С¼Öͬѧ123
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÎÄ˼¿Í 2026-03-16 7/350 2026-03-16 18:21 by ÎÄ˼¿Í
[¿¼ÑÐ] 070303 ×Ü·Ö349Çóµ÷¼Á +3 LJY9966 2026-03-15 5/250 2026-03-16 14:24 by xwxstudy
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 0856ר˶279Çóµ÷¼Á +5 ¼ÓÓͼÓÓÍ£¡? 2026-03-15 5/250 2026-03-15 11:58 by 2020015
[¿¼ÑÐ] 289Çóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-14 6/300 2026-03-14 18:58 by userper
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û