²é¿´: 3719  |  »Ø¸´: 12

zhangfrank

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ab-initioºÍfirst principleµÄÇø±ðÓëÁªÏµ£¿ ÒÑÓÐ2È˲ÎÓë

ÇóÖú£¬ab-initioºÍfirst principleµÄÇø±ðÓëÁªÏµ£¿¸÷×ÔÔÚʲôʱºò/Ó¦ÓÃÁìÓòÓã¿
»Ø¸´´ËÂ¥
¼ÆËã˳Àûµã°É
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

aolinÌÒ

гæ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
zhangfrank: ½ð±Ò+10 2018-02-03 12:47:46
ab-initio¸üÆÕ±éһЩ£¬±ÈÈçÓÃŷʽ¼¸ºÎµÄ5¹«Àí¾Í¿ÉÒÔÍÆ³öËùÓÐÆäËûµÄŷʽ¼¸ºÎ¶¨Àí£¬ÊôÓÚab-initio£»¶øÎïÀíÖÐÀûÓÃÉÙÊýµÄ¼¸¸öÎïÀí³£ÊýºÍÁ¿×ÓÁ¦Ñ§Ô­Àí£¬Ò²¿ÉÒԵõ½ÌåÏÖµÄÈ«²¿ÐÔÖÊ£¬ÕâÒ²ÊÇab-initio£¬µ«¼ÆËãÎïÀíÉÏϰ¹ß½ÐµÚÒ»ÐÔÔ­Àí·½·¨¡£Ò²¾ÍÊÇ˵µÚÒ»ÐÔÔ­ÀíÊÇÎïÀíÉϵÄab-initio½Ð·¨£¬»¹ÊÇÊôÓÚab-initio£¬µ«ab-initio²¢²»Ö»¾ÖÏÞÔÚÎïÀíÁìÓò¡£
¸Ð¾õ×Ô¼º22µÄ
7Â¥2018-01-18 10:16:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÑϸñÀ´ËµÃ»Ê²Ã´Çø±ð£¬ÓÐÈ˶ԴË×ö¹ýÌÖÂÛ£º
http://qe-forge.org/pipermail/pw_forum/2008-December/085541.html
https://sympa-2.sipr.ucl.ac.be/a ... 08-12/msg00157.html
ÄãÒ²¿ÉÒÔÈ¥¿´wikiµÄ½âÊÍ¡£¹ãÒåÉÏÒ²°ÑһЩģÐÍÍÆµ¼µÄDFT¿´³ÉµÚÒ»Ô­Àí£¬ÒòΪ²ÎÊý±È½ÏСÆÕÊÊÐÔÒ²±È½ÏÇ¿¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
10Â¥2018-02-18 13:10:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

´óÀÁèÍõºÆ

½ð³æ (ÖøÃûдÊÖ)

ѧÔü

±ð¹ÜÕâЩ£¬ÒòΪ¸ãÕâЩµÄ¶¼Ëµ×Ô¼ºÊÇabinitial£¬Õâ²»ÖØÒª¡£

·¢×ÔСľ³æAndroid¿Í»§¶Ë
Ò»²½Ò»²½ÍùÉÏ×ߣ¬£¬£¬£¬
3Â¥2018-01-10 12:20:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

Èç¹ûÄ㲻תרҵ£¬ËüÃǾÍÊÇÒ»»ØÊ¡£
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
4Â¥2018-01-10 17:13:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sinomonster

гæ (СÓÐÃûÆø)

°´ÎÒµÄÀí½â£¬×ÖÃæÒâ˼ÉÏab initio ºÍfirst principlesûÓÐÇø±ð£¬¶¼ÊDz»ÒÀ¿¿ÓÐÎïÀíº¬ÒåµÄ²ÎÊý´Ó»ù±¾Ô­Àí¼ÆËã¡£
ÔÚÒÔѦ¶¨ÚÌ·½³ÌΪ»ù´¡µÄ·½Ïò£¬²»ÂÛÊÇÇó½âÖÜÆÚÐÔÌåϵÐÔÖʵÄÎïÀíѧ¼Ò»¹ÊÇÇó½â·Ö×ÓÌåϵµÄ»¯Ñ§¼Ò£¬»ù±¾¶¼¿ÉÒÔ»ìÓᣲ»¹ýfirst principlesÕâ¸ö´ÊÎïÀí½ìÓõĸü¶à¡£

²»¹ýºÜ¶àʱºòijЩpaper¶Ô first principlesµÄÓ÷¨Ò²ÈÃÎÒͲÛÎÞÁ¦£º¹þÃܶÙÁ¿Ö±½ÓÓÃHeisenberg modelÈ»ºóÓÃDFTÈ¥fitÒ»ÏÂJµÄ²ÎÊý¶¼¸ÒºÅ³ÆµÚÒ»ÐÔÔ­Àí¼ÆËãµÄ½á¹û¡£ÕâÊǶàµäÐ͵ÄÒ»¸öempirical model°¡£¡
9Â¥2018-02-15 02:09:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
11Â¥: Originally posted by zhangfrank at 2018-02-20 20:43:29
·Ç³£¸Ðл½»Á÷£¡...

ÓÐÒ»´¦±ÊÎó£¬ÊDzÎÊý±È½ÏÉÙ£¬²»ÊDzÎÊý±È½ÏС
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
12Â¥2018-02-22 20:41:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

NickyHCQ

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhangfrank: ½ð±Ò+5 2018-02-03 12:47:20
Ò»Ñù°¡~~~´ÓÍ·¼ÆË㣬µÚÒ»ÐÔÔ­Àí~~~£¨µÚÒ»  ´ÓÍ·£©
2Â¥2018-01-10 11:40:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÂþÌìÆ®Ñ©

°æÖ÷ (ÖªÃû×÷¼Ò)

ÈÏÕæ×öÊ£¬Ì¤Êµ×öÈË

û¶à´óÇø±ð
http://blog.sciencenet.cn/u/pfliu89
5Â¥2018-01-10 18:13:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sun11580

гæ (СÓÐÃûÆø)

6Â¥2018-01-14 23:58:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

СūÁ¥

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by aolinÌÒ at 2018-01-18 10:16:58
ab-initio¸üÆÕ±éһЩ£¬±ÈÈçÓÃŷʽ¼¸ºÎµÄ5¹«Àí¾Í¿ÉÒÔÍÆ³öËùÓÐÆäËûµÄŷʽ¼¸ºÎ¶¨Àí£¬ÊôÓÚab-initio£»¶øÎïÀíÖÐÀûÓÃÉÙÊýµÄ¼¸¸öÎïÀí³£ÊýºÍÁ¿×ÓÁ¦Ñ§Ô­Àí£¬Ò²¿ÉÒԵõ½ÌåÏÖµÄÈ«²¿ÐÔÖÊ£¬ÕâÒ²ÊÇab-initio£¬µ«¼ÆËãÎïÀíÉÏϰ¹ß½ÐµÚ ...

ÊÇÄØ£¬ËµµÄºÜºÃ

·¢×ÔСľ³æAndroid¿Í»§¶Ë
8Â¥2018-02-12 10:03:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zhangfrank µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ»¯Ñ§337Çóµ÷¼Á +4 niko- 2026-03-19 5/250 2026-03-20 13:49 by ´ÙÌì³É
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +7 .6lL 2026-03-18 7/350 2026-03-20 09:10 by xingguangj
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜר˶317Çóµ÷¼Á£¨0854¶¼¿ÉÒÔ£© +4 xbxudjdn 2026-03-18 4/200 2026-03-20 09:07 by ²»168
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +5 ioodiiij 2026-03-17 5/250 2026-03-19 18:22 by zcl123
[¿¼ÑÐ] 266Çóµ÷¼Á +5 ÑôÑôÍÛÈû 2026-03-14 10/500 2026-03-19 15:08 by ÑôÑôÍÛÈû
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +7 Ϊѧ666 2026-03-16 7/350 2026-03-19 14:48 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 10/500 2026-03-19 14:31 by lemonzzn
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì´ó²ÄÁÏÓ뻯¹¤£¨085600£©×Ü·Ö338 +5 ²Ì´óÃÀÅ® 2026-03-13 5/250 2026-03-19 10:44 by ÊÇСÁõѽ¡«
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á +4 ÊØºòϦÑôCF 2026-03-18 4/200 2026-03-18 22:16 by li123456789.
[¿¼ÑÐ] 08¹¤¿Æ 320×Ü·Ö Çóµ÷¼Á +5 À滨çóÍí·ç 2026-03-17 5/250 2026-03-18 14:49 by haxia
[¿¼ÑÐ] ²ÄÁÏר˶326Çóµ÷¼Á +6 Ä«ìÏæ¦Ý· 2026-03-15 7/350 2026-03-17 17:10 by ruiyingmiao
[¿¼ÑÐ] 275Çóµ÷¼Á +4 Ì«Ñô»¨ÌìÌ쿪ÐÄ 2026-03-16 4/200 2026-03-17 10:53 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ä¿ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ʱ¼äµã 2026-03-13 5/250 2026-03-17 07:34 by ÈÈÇéɳĮ
[¿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] 0856Çóµ÷¼Á +3 ÁõÃÎ΢ 2026-03-15 3/150 2026-03-16 10:00 by houyaoxu
[¿¼ÑÐ] 288Çóµ÷¼Á +4 Ææµã0314 2026-03-14 4/200 2026-03-14 23:04 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û