±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1905  |  »Ø¸´: 26
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

umklapp

Òø³æ (СÓÐÃûÆø)


[½»Á÷] оÉPAWØÍÊÆ

³ÏÐÄÇó½Ì£º
1. ØÍÊÆÖÐΪʲô¶ÔӦÿһ¸ö½Ç¶¯Á¿£¬ ÓÐ2¸öÈ«µç×Ó²¨º¯Êý£¬¶ÔÓ¦×Å2¸öreference energy£¿ Õâ2¸öÈ«µç×Ó²¨º¯ÊýÓÃÀ´¸Éʲô£¿
2. ÐÂ¾É PAW ØÍÊÆ ÖеÄÈ«µç×Ó²¨º¯ÊýΪʲô²îºÜ´ó£¿£¨¼û¸½Í¼Fe-s radial function£©

оÉPAWØÍÊÆ
Fe-s-wf.png


оÉPAWØÍÊÆ-1
Fe-s-wf.png
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
18Â¥: Originally posted by umklapp at 2015-05-28 00:48:46
Õâ¸öµ¹ÊǺÜÈÝÒ×Çø±ð£¬ ¿´½Úµã¾Í¿ÉÒÔ¡£4±È3¶àÒ»¸öÁãµã¡£
ÎÊÌâÊÇÿһ¸öÈ·¶¨µÄ orbital ¶¼ÓÐ2 ¸ö È«µç×Ó²¨º¯Êý...

PAWÉú³ÉÖпÉÒÔÈÎÒâÖ¸¶¨¶à¸ö²»Í¬ÄÜÁ¿µÄ¹ìµÀ½øÈëØÍÊÆÀ´¸ÄÉÆØÍÊÆÐÔÄÜ£¬Ö»Òª×îºó×ܵç×ÓÊýÊØºã²¢ÇÒÄÜÓëÈ«µç×Ó½á¹ûÆ¥Åä¼´¿É¡£¿´ÁËÏÂFeµÄ»°d¹ìµÀ±»²ð³ÉÁËÁ½¸ö£¬s¡¢p¸÷ÒýÈëÁËÒ»¸ö¿Õ̬¡£Õâ¸öºÍÒ»°ãµÄÿ¸öl¶ÔÓ¦Ò»¸öprojector£¬Èç¹û¶à¸ö¾Í±ØÐ뻥ÏàÕý½»µÄÄ£ÊØºãØÍÊÆ²»Í¬¡£
26Â¥2015-05-28 17:39:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 27 ¸ö»Ø´ð

WanderingHeart

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï
umklapp(½ð±Ò+1): лл²ÎÓë
Ò²À´²ä½ð±Ò¡«

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
6Â¥2015-05-27 03:34:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
2015-05-27 02:13   »Ø¸´  
umklapp(½ð±Ò+1): лл²ÎÓë
~ [ ·¢×ÔСľ³æ¿Í»§¶Ë ]
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 292Çóµ÷¼Á +11 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 12/600 2026-03-27 08:45 by Delta2012
[¿¼ÑÐ] ²ÄÁÏѧ˶£¬Çóµ÷¼Á 6+5 ÌǺù«888ll 2026-03-22 10/500 2026-03-27 08:18 by hypershenger
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£´ó085600£¬310·ÖÇóµ÷¼Á +4 Àîäì¿É 2026-03-26 4/200 2026-03-27 08:12 by hypershenger
[¿¼ÑÐ] 266·ÖÇó²ÄÁÏ»¯¹¤Ò±½ð¿óÒµµÈרҵµÄµ÷¼Á +3 ÍÛºôºßºôºß 2026-03-26 3/150 2026-03-26 19:16 by JourneyLucky
[¿¼ÑÐ] 271Çóµ÷¼Á +6 ÉúÈçÏÄ»¨¡­ 2026-03-22 6/300 2026-03-26 16:48 by ÕÅ¿­Ê®°ËºÅ
[¿¼ÑÐ] ×Ü·Ö293Çóµ÷¼Á +6 ¼ÓÒ»Ò»¾Å 2026-03-25 8/400 2026-03-26 13:30 by yujianx
[¿¼ÑÐ] 299Çóµ÷¼Á +4 15188958825 2026-03-25 4/200 2026-03-25 22:56 by 418490947
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ»¯Ñ§Ñ§Ë¶0703×Ü·Ö337Çóµ÷¼Á +7 niko- 2026-03-22 7/350 2026-03-25 20:14 by qingfeng258
[¿¼ÑÐ] »úеѧ˶×Ü·Ö317Çóµ÷¼Á£¡£¡£¡£¡ +4 Acaciad 2026-03-25 4/200 2026-03-25 19:59 by hanserlol
[¿¼ÑÐ] ÉúÎï¼¼ÊõÓ빤³Ì +3 1294608413 2026-03-25 4/200 2026-03-25 18:02 by 1294608413
[¿¼ÑÐ] ÇóbÇøÔºÐ£µ÷¼Á +4 ÖÜ56 2026-03-24 5/250 2026-03-25 17:12 by yishunmin
[¿¼ÑÐ] 0854AI CV·½ÏòÕÐÊÕµ÷¼Á +4 ÕÂСÓã567 2026-03-23 4/200 2026-03-25 17:04 by CoderLoser
[¿¼ÑÐ] ¸÷λÀÏʦÄúºÃ£º±¾È˳õÊÔ372·Ö +5 jjÓ¿77 2026-03-25 6/300 2026-03-25 14:15 by mapenggao
[¿¼ÑÐ] 0854È˹¤ÖÇÄÜ·½ÏòÕÐÊÕµ÷¼Á +4 ÕÂСÓã567 2026-03-24 4/200 2026-03-25 13:29 by 2177681040
[¿¼ÑÐ] 070300»¯Ñ§Çóµ÷¼Á +9 Ô·¶¹¶¹ 2026-03-20 9/450 2026-03-24 17:15 by licg0208
[¿¼ÑÐ] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-24 5/250 2026-03-24 15:46 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ¹¤¿Æ0856Çóµ÷¼Á +5 ãåÎö͡͡ 2026-03-21 5/250 2026-03-23 17:56 by º£ÉªÞ±-
[¿¼ÑÐ] 298Çóµ÷¼ÁÒ»Ö¾Ô¸211 +3 Éϰ¶6666@ 2026-03-20 3/150 2026-03-22 15:50 by ColorlessPI
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
[¿¼ÑÐ] Çóµ÷¼Á +3 @taotao 2026-03-20 3/150 2026-03-20 19:35 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û