Znn3bq.jpeg
²é¿´: 2316  |  »Ø¸´: 20
¡¾ÐüÉͽð±Ò¡¿»Ø´ð±¾ÌûÎÊÌ⣬×÷Õßaaa1233½«ÔùËÍÄú 15 ¸ö½ð±Ò

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
10Â¥: Originally posted by wangyikeco at 2023-11-15 01:29:34
Korringa-Kohn-Rostoker (KKR) ·½·¨ÊÇÒ»ÖÖ¼ÆËã¹ÌÌå²ÄÁÏÖеç×ӽṹµÄÁ¿×ÓÁ¦Ñ§·½·¨¡£ÕâÖÖ·½·¨ÓÐһЩÓŵ㣬ʹÆäÔÚÌØ¶¨Çé¿öϳÉΪÓÐÓõÄÑ¡Ôñ£º

È«ÊÆ·½·¨£º KKR ÊÇÒ»ÖÖÈ«ÊÆ·½·¨£¬Òâζ×ÅËü¶Ô¾§ÌåÖеÄËùÓÐÔ­×Ӻ͵ç×Ó¶¼ ...

1¡¢Ò»°ãµÄKKR»áÉæ¼°µ½MT½üËÆ£¬£¨ÀýÈç»ùÓÚMTOµÄ»ù£©»áÒýÈë²ÎÊý£¬ÕâЩ²ÎÊýµÄÒýÈë¶ÔºÚÏ仯ºÍÎó²î¿ØÖƶ¼Ôö¼ÓÁËÀ§ÄÑ£¬µ±È»Èç¹ûÆÕͨMTO»¹ÓÐһЩÆäËûÎÊÌâ¡£¶Ô±íÃæÎÊÌ⣬ÊÇ·ñ»¹Ó¦µ±¿¼ÂÇÔö¼Ó¿ÕÇò£¿
2¡¢ÎÒÒÔǰµ÷ÑеÄÇé¿ö±È·½Ëµ¶ÔDFT-EXX£¬ÊÇ·ñĿǰҲֻÄÜÔÚASAϽøÐУ¿£¨¿É²Î¿¼T KotaniºÍH AkaiËûÃǵÄÎÄÕ£¬ÎÒÔÝʱûµ÷Ñе½Äܲ»ÔÚASAϵķ½Ê½£©¡£ÄãÖ¸µÄÇ¿¹ØÁªÊÇ»ùÓÚHubbardÄ£ÐÍÕâЩ£¬»òÕßDMFT£¿
3¡¢Èç¹ûPWÒª´æ²¨º¯Êý£¬²»Í¬kµãµÄ²»Í¬PWµÄϵÊý³ß´ç±ØÈ»ºÜ´ó£¬µ±È»ÓÐÏÞ²î·ÖµÈµÈ·½Ê½Çó½â²¨º¯Êý³ß´ç¶¼»á²»Ð¡£¬ÕâÊÇÌåϵºÍ»ùº¯ÊýÐÎʽ¾ö¶¨µÄ¡£KKRÈç¹ûÒÀÀµMTO»ù£¬ÄÇ»ù³ß´ç±¾Éí¾ÍÖ±½ÓÓÃPSPWСµÃ¶à£¬¶øLCAO»ù³ß´çÒ²ºÜС£¬ÕâÖÖÓÅÊÆ²»ÊÇKKR¶ÀÓеġ£

ËäÈ»KKRÎÒȷʵÑо¿µÄ²»Ì«¶à£¬ÕâЩ³ÌÐò´ó¶àÊýÏà¶ÔÀ´Ëµ±È½Ï±£ÊØ£¬µ±ÄêÒ²¿´µ½ÂÛ̳ÀïÃæÌÖÂÛKKRµÄ³ÌÐò£¬µ«Ö»ÓÐAkai KKRÔÚÉÙÊýÈ˵±ÖÐÁ÷¶¯£¬SPRKKR·Ç³£ÄÑÉêÇ롣ÿ¸ö³ÌÐòÔÚÑз¢ºÍʹÓö¼ÓÐ×Ô¼ºµÄ²àÖØµã£¬²»ÖÁÓڰѲ»Ï²»¶µÄ³ÌÐò»òÕß·½·¨ÅçµÄÒ»ÎÞÊÇ´¦¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
11Â¥2023-11-15 12:42:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

ľ³æ (ÕýʽдÊÖ)

newbie

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
11Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2023-11-15 12:42:38
1¡¢Ò»°ãµÄKKR»áÉæ¼°µ½MT½üËÆ£¬£¨ÀýÈç»ùÓÚMTOµÄ»ù£©»áÒýÈë²ÎÊý£¬ÕâЩ²ÎÊýµÄÒýÈë¶ÔºÚÏ仯ºÍÎó²î¿ØÖƶ¼Ôö¼ÓÁËÀ§ÄÑ£¬µ±È»Èç¹ûÆÕͨMTO»¹ÓÐһЩÆäËûÎÊÌâ¡£¶Ô±íÃæÎÊÌ⣬ÊÇ·ñ»¹Ó¦µ±¿¼ÂÇÔö¼Ó¿ÕÇò£¿
2¡¢ÎÒÒÔǰµ÷ÑеÄÇé¿ö±È·½ ...

Green function based KKR ºÍ»ùÓÚ²¨º¯ÊýµÄDFTÏà±È£¬ÈçͬMaxwell·½³Ì×éµÄ»ý·Ö(KKR Lippmann-Schwinger equation)ºÍ΢·Ö(Kohn-Sham equation)ÐÎʽ£¬µ±È»»ý·ÖÓ¦Óøü¹ã(²»Óÿ¼ÂDZ߽ç¿Éµ¼ºÍÁ¬ÐøÐÔ)¡£ÁíÍâ¿ÉÒÔÇáËÉ´¦Àí·Çƽºâ̬(non-equilibrium green's function), ¼¤·¢Ì¬£¬ÔÚÆ×ѧ¼ÆËãÉÏÓÐÓÅÊÆ

Green function based KKR³ÌÐòµÄ¿ª·¢ÒªÇó±È»ùÓÚ²¨º¯ÊýµÄDFT¸ß¶àÁË£¬ÐèÒªÔÚ¸´¿Õ¼ä»ý·Ö¡£

³ýÁËÄãÌáµ½µÄAkai KKR (ºÜϲ»¶ËüµÄopenMP²¢ÐУ¬ÊʺÏpc, ¹¦ÄÜÉÙ£¬½öÏÞÓÚdos/band structure/magnetism)/ sprKKR(¹¦Äܷḻ£¬µ¥Ị̈߳¬²»¹»robust)£¬
»¹ÓкܶàKKR³ÌÐò

screened - KKR (Laszlo Szunyogh, https://qi.nemzetilabor.hu/people/laszlo-szunyogh, ÊÕÁ²¿ì,  ¿ÉËãÒìÖʽá, s-wave superconductors),

juKKR (https://iffgit.fz-juelich.de/kkr/jukkr, Ò»Äê¶àûÓиüÐÂÁË)

MUST (https://github.com/mstsuite/MuST, ¿ÉËãÉÏÍòÔ­×Ó´óÌåϵ, »¹ÔÚÍêÉÆÖÐ)
12Â¥2023-11-16 01:00:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
12Â¥: Originally posted by wangyikeco at 2023-11-16 01:00:16
Green function based KKR ºÍ»ùÓÚ²¨º¯ÊýµÄDFTÏà±È£¬ÈçͬMaxwell·½³Ì×éµÄ»ý·Ö(KKR Lippmann-Schwinger equation)ºÍ΢·Ö(Kohn-Sham equation)ÐÎʽ£¬µ±È»»ý·ÖÓ¦Óøü¹ã(²»Óÿ¼ÂDZ߽ç¿Éµ¼ºÍÁ¬ÐøÐÔ)¡£ÁíÍâ¿ÉÒÔÇáËÉ´¦Àí·Ç ...

ÄãËÆºõ¹æ±ÜÁËÎÒÉÏÃæÌáµ½µÄһЩÈõµã£¬µ±È»×÷ΪÌÖÂÛÕâ¸ö²»Ì«ÖØÒª£¬ÁíÍâKKRºÍÒ»°ãµÄ·½·¨ÆäʵֻÊÇÇó½â»òÀëÉ¢µÄ·½Ê½²»Í¬¶øÒÑ£¬¼¸ºõÒ²¶¼ÊÇ»ùÓÚµ¥Á£×Ó·½³ÌµÄ´ó¿ò¼Ü½øÐÐÇó½â²¢²»»áÏñQMCÄÇÑùÖ±½Ó´¦Àí¸ßάÎÊÌâ¡£

KKRµÄ¿ª·¢ÒªÇó¿Ï¶¨»áºÜ¸ß£¬µ±È»ÀàËÆÇ£³¶µ½ÇòÃæ²¨µÄ·½·¨ÆäʵÄѶȶ¼ºÜ´ó£¨ÒòÎªÒ»Ð©ÆæÒìÐÔÎÊÌâµ¼Ö¾ØÕóÔªÔËËã·Ç³£¸´ÔÓ£©£¬LMTOÒ²ÓÐÏàͬµÄÎÊÌ⣬ÕâÒ²µ¼Öºܶ๦Äܲ»Ò»¶¨Äܹ»ÊµÏÖ¡£²»Ö»ÊÇ¿ª·¢ÄѶȸߣ¬¹¹½¨MTOµÄʱºòÆäʵҲûÓкÜϵͳÐԵķ½°¸£¬Ç°ÃæÌáµ½µÄ¶Ô±íÃæÏµÍ³ÐèÒª¿ÕÇòÒ²Óë´ËÏà¹Ø£¨Ò»Ð©Á¿×Ó»¯Ñ§³ÌÐò½Ð×ö»ù×éÖØµþÎó²î£¬BSSE£©¡£

µ«¾ÍLZµÄÎÊÌâÀ´Ëµ£¨×îÖ÷ÒªµÄÊÇËûkµã±È½ÏÃÜ£©£¬Èç¹ûµ¥´¿°Ñ²¨º¯Êý´æ´¢½µµÍÏÂÀ´£¬Æäʵ²»Ö»ÊÇMTOϵµÄ·½·¨£¬LCAOºÍÆäËû¾ÖÓò»ù×éͬÑùÄÜ×öµ½¡£LCAO¿ªÔ´ÏîÄ¿ÆäʵҲÓкܶ࣬ÂÛ̳ÉÏÉõÖÁÌÖÂÛµÄÒ²²»ÉÙ£¬ÖîÈçSIESTA OpenMX GPAW CP2KµÈ£¬µ±È»Ò»°ãÎÒû½øÐÐÍÆ¼öµÄÔ­ÒòÊÇÒòΪËüÃÇ´æÔÚן÷ÖÖ¸÷ÑùµÄÎÊÌ⣬»òÊÇØÍÊÆµÄ¿É¿¿ÐÔ»òÊÇË㷨³°ôÐÔ»òÊDz¢ÐÐЧÂÊ¡£Ïà¹Ø·½°¸Ò²ÓÐһЩºóÆðÖ®Ð㣬µ«ÈÔÐèÒª³¤×ãµÄ·¢Õ¹¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
13Â¥2023-11-16 07:41:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
12Â¥: Originally posted by wangyikeco at 2023-11-16 01:00:16
Green function based KKR ºÍ»ùÓÚ²¨º¯ÊýµÄDFTÏà±È£¬ÈçͬMaxwell·½³Ì×éµÄ»ý·Ö(KKR Lippmann-Schwinger equation)ºÍ΢·Ö(Kohn-Sham equation)ÐÎʽ£¬µ±È»»ý·ÖÓ¦Óøü¹ã(²»Óÿ¼ÂDZ߽ç¿Éµ¼ºÍÁ¬ÐøÐÔ)¡£ÁíÍâ¿ÉÒÔÇáËÉ´¦Àí·Ç ...

Anyway£¬¸ÐлÄãµÄ·ÖÏíºÍÌÖÂÛ£¬ÒòΪÏà¹ØµÄÄÚÈÝȷʵÂÛ̳ÌÖÂ۵IJ»¶à£¬ÕâÊÇÄѵõġ£¾ÍѧÊõÎÊÌâÉ϶øÑÔ£¬²»Í¬µÄÇó½â·½·¨£¨»òÕß˵»ù×飩¸÷ÓÐÉó¤µÄµØ·½£¬Æ½Ã沨Õâ¸öÆ·À൱ÖУ¬VASPÒ²´æÔÚ²»ÁîÈËÂúÒâµÄµØ·½£¬ÀýÈçÉù×ÓµÄDFPTû°ì·¨Ö±½Ó½øÐжàqµãBZ²ÉÑù£¬ÓÅ»¯Ë㷨ЧÂʽϵͣ¬NEBµÈÐèÒªÍⲿ²å¼þÖ§³ÖµÈµÈ£¬ÆäʵÊäÈëÉÏÒ²²¢²»ËãÌ«ÓѺã¨Ò²¿ÉÒÔ½èÖúµÚÈý·½¹¤¾ß£©£¬²»¹ýÏà±ÈÓÚÆäËûPW³ÌÐòÒ²ÓÐ×öµÄºÃµÄµØ·½£¬±ÈÈçPAW£¨ÔÚGGA¼¶±ð£©»¹Ëã¿É¿¿£¬µü´ú¶Ô½ÇµÄЧÂÊ»¹Ëã¹ýµÃÈ¥¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
14Â¥2023-11-16 08:05:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

ľ³æ (ÕýʽдÊÖ)

newbie

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
11Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2023-11-15 12:42:38
1¡¢Ò»°ãµÄKKR»áÉæ¼°µ½MT½üËÆ£¬£¨ÀýÈç»ùÓÚMTOµÄ»ù£©»áÒýÈë²ÎÊý£¬ÕâЩ²ÎÊýµÄÒýÈë¶ÔºÚÏ仯ºÍÎó²î¿ØÖƶ¼Ôö¼ÓÁËÀ§ÄÑ£¬µ±È»Èç¹ûÆÕͨMTO»¹ÓÐһЩÆäËûÎÊÌâ¡£¶Ô±íÃæÎÊÌ⣬ÊÇ·ñ»¹Ó¦µ±¿¼ÂÇÔö¼Ó¿ÕÇò£¿
2¡¢ÎÒÒÔǰµ÷ÑеÄÇé¿ö±È·½ ...

ÎÒÏÖÔڻشðÄãµÄÎÊÌ⣺
1¡¢Ò»°ãµÄKKR»áÉæ¼°µ½MT½üËÆ£¬£¨ÀýÈç»ùÓÚMTOµÄ»ù£©»áÒýÈë²ÎÊý£¬ÕâЩ²ÎÊýµÄÒýÈë¶ÔºÚÏ仯ºÍÎó²î¿ØÖƶ¼Ôö¼ÓÁËÀ§ÄÑ£¬µ±È»Èç¹ûÆÕͨMTO»¹ÓÐһЩÆäËûÎÊÌâ¡£¶Ô±íÃæÎÊÌ⣬ÊÇ·ñ»¹Ó¦µ±¿¼ÂÇÔö¼Ó¿ÕÇò£¿
A: ÔçÆÚKKRÉæ¼°MT½üËÆ£¨ÏÖÔÚºÜÉÙÓã©£¬ºÜ¿ì¾Í¸ÄÓøüºÃµÄASA£¬fullpotential¡£¶Ô±íÃæÎÊÌ⣬Èç¹ûASAÓ¦µ±¿¼ÂÇÔö¼Ó¿ÕÇò¡£

2¡¢ÎÒÒÔǰµ÷ÑеÄÇé¿ö±È·½Ëµ¶ÔDFT-EXX£¬ÊÇ·ñĿǰҲֻÄÜÔÚASAϽøÐУ¿£¨¿É²Î¿¼T KotaniºÍH AkaiËûÃǵÄÎÄÕ£¬ÎÒÔÝʱûµ÷Ñе½Äܲ»ÔÚASAϵķ½Ê½£©¡£ÄãÖ¸µÄÇ¿¹ØÁªÊÇ»ùÓÚHubbardÄ£ÐÍÕâЩ£¬»òÕßDMFT£¿
A: ÎÒÖ¸µÄÇ¿¹ØÁªÊÇ»ùÓÚDMFT£¬sprKKR¾Í¼¯³ÉÁËDMFT

3¡¢Èç¹ûPWÒª´æ²¨º¯Êý£¬²»Í¬kµãµÄ²»Í¬PWµÄϵÊý³ß´ç±ØÈ»ºÜ´ó£¬µ±È»ÓÐÏÞ²î·ÖµÈµÈ·½Ê½Çó½â²¨º¯Êý³ß´ç¶¼»á²»Ð¡£¬ÕâÊÇÌåϵºÍ»ùº¯ÊýÐÎʽ¾ö¶¨µÄ¡£KKRÈç¹ûÒÀÀµMTO»ù£¬ÄÇ»ù³ß´ç±¾Éí¾ÍÖ±½ÓÓÃPSPWСµÃ¶à£¬¶øLCAO»ù³ß´çÒ²ºÜС£¬ÕâÖÖÓÅÊÆ²»ÊÇKKR¶ÀÓеġ£
A: ÏÖ´úKKR²»Óò¨º¯Êý£¬¶øÓøüΪ·½±ãµÄGreen function. ÓëÆäËûÄÜ´ø½á¹¹·½·¨Ïà±È£¬Korringa-Kohn-Rostoker (KKR) ÄÜ´ø½á¹¹·½·¨ÓÉÓڽǶ¯Á¿¿Õ¼äÖÐÉ¢ÉäËã×ӵĿìËÙÊÕÁ²¶ø¾ßÓд¦ÀíС¾ØÕóµÄÓŵ㣬²¢ÇÒ¿ÉÒÔÔÚÎÞÐòϵͳÖÐÖ´ÐÐÏà¶ÔÈÝÒ׵ػñµÃÕûÌåÅäÖÃµÄÆ½¾ùÖµ¡£
15Â¥2023-11-16 13:19:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
16Â¥2023-11-16 14:21:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
15Â¥: Originally posted by wangyikeco at 2023-11-16 13:19:18
ÎÒÏÖÔڻشðÄãµÄÎÊÌ⣺
1¡¢Ò»°ãµÄKKR»áÉæ¼°µ½MT½üËÆ£¬£¨ÀýÈç»ùÓÚMTOµÄ»ù£©»áÒýÈë²ÎÊý£¬ÕâЩ²ÎÊýµÄÒýÈë¶ÔºÚÏ仯ºÍÎó²î¿ØÖƶ¼Ôö¼ÓÁËÀ§ÄÑ£¬µ±È»Èç¹ûÆÕͨMTO»¹ÓÐһЩÆäËûÎÊÌâ¡£¶Ô±íÃæÎÊÌ⣬ÊÇ·ñ»¹Ó¦µ±¿¼ÂÇÔö¼Ó¿ÕÇò£¿
...

1¡¢ÊÇ£¬¼´±ãFPµÄÐÎʽӦ¸ÃÈÔÈ»´æÔÚÄÜÁ¿²ÎÊýѡȡµÄÎÊÌ⣬ASAËäÈ»¶ÔÄÜÁ¿²ÎÊý×öÁ˳£Êý»¯µÄ´¦ÀíÈÔȻǣ³¶µ½»ý·Ö±ß½ç£¬°üÀ¨¿ÕÇòÎÊÌ⣬Õâ¾ÍÊÇÎÒÉÏÃæËù˵µÄ¡£µ±È»£¬²ÎÊýÎÊÌâѡȡ±¾Éí²»ÊÇʲôÎÊÌ⣬¶ÔÏà¹ØËã·¨ÊìϤµÄ»°¿ÉÄܶ¼²»¸´ÔÓ£¬µ«¶ÔÓÚÏÖÔÚµÄÓû§À´Ëµ°Í²»µÃ¼ÆËã³ÌÐòÍêÈ«ºÚºÐ»¯¡£
2¡¢DMFTÄ¿Ç°Æ½Ãæ²¨³ÌÐòµ±ÖÐQEºÍAbinitÓ¦¸Ã¶¼ÓÐʵÏÖÏà¹Ø¹¦ÄÜ£¬ÕâµãVASP²¢Î´·Å³ö¡£ÎÒÖªµÀµÄÇé¿öÊÇvaspȷʵ´æÔÚÒ»¸ödmft.FµÄ¶«Î÷£¬µ«ÎÒ²»ÖªµÀËûÃǵÄÍê³É¶Èµ½µ×ÔõÑù£¬ÖÁÉٹٷ½Î´Ìá¼°´ËÊ£¬Ò»Ð©Èõ¹ØÁª·½·¨ÈçMP2ÆäʵVASPºÜÔç¾Í×öÁË¡£
3¡¢on-siteµÄGFµÄ¹¹ÔìÆäʵÈÔÈ»»á»ùÓÚÔ­×Ó²¨º¯ÊýºÍÇòÃæ²¨µÄ×éºÏ£¬¾ØÕó³ß´ç´óСӦ¸ÃÒ²ÊÇÓÉÕâЩ¾ö¶¨¡£

ÕâЩ·½·¨Æäʵ¶¼»¹ÊǶÔÓÚÏàͬµÄKSµÄ²»Í¬Çó½â·½Ê½£¬°´ÎÒÀí½âÓ¦¸ÃÊDz»Í¬µÄÎÊÌâÔÚÑо¿Ê±ÔÚ¾«¶ÈºÍЧÂÊȨºâÖ®ºóµÄһЩ²ßÂÔ£¬²»´æÔÚÄĸöÊÇÀ¬»ø¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
17Â¥2023-11-16 17:05:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

ľ³æ (ÕýʽдÊÖ)

newbie

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
17Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2023-11-16 17:05:43
1¡¢ÊÇ£¬¼´±ãFPµÄÐÎʽӦ¸ÃÈÔÈ»´æÔÚÄÜÁ¿²ÎÊýѡȡµÄÎÊÌ⣬ASAËäÈ»¶ÔÄÜÁ¿²ÎÊý×öÁ˳£Êý»¯µÄ´¦ÀíÈÔȻǣ³¶µ½»ý·Ö±ß½ç£¬°üÀ¨¿ÕÇòÎÊÌ⣬Õâ¾ÍÊÇÎÒÉÏÃæËù˵µÄ¡£µ±È»£¬²ÎÊýÎÊÌâѡȡ±¾Éí²»ÊÇʲôÎÊÌ⣬¶ÔÏà¹ØËã·¨ÊìϤµÄ»°¿ÉÄܶ¼ ...

Free software like CASTEP can completely replace VASP
¹ú¼ÒÓ¦µ±×èÖ¹ÄÿÆÑо­·ÑÂòÈí¼þ


ûÓÐVASP¿ÉÒÔ×ö¶øKKR²»ÄÜ×öµÄ£¬·´¹ýÀ´£¬ÓкܶàÄÜKKR×ö£¬¶øVASPÈ´²»ÐС£
Believe it or not, ¾ÍÏóÕæ¿Õ¹Ü±»¾§Ìå¹Ü/¼¯³Éµç·Ëù´úÌæÒ»Ñù£¬»ùÓÚ²¨º¯ÊýµÄDFTÖÕ½«±»KKRËùÈ¡´ú¡£
18Â¥2023-11-17 02:13:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
18Â¥: Originally posted by wangyikeco at 2023-11-17 02:13:09
Free software like CASTEP can completely replace VASP
¹ú¼ÒÓ¦µ±×èÖ¹ÄÿÆÑо­·ÑÂòÈí¼þ


ûÓÐVASP¿ÉÒÔ×ö¶øKKR²»ÄÜ×öµÄ£¬·´¹ýÀ´£¬ÓкܶàÄÜKKR×ö£¬¶øVASPÈ´²»ÐС£
Believe it or not, ¾ÍÏóÕæ¿Õ¹Ü±»¾§Ìå¹Ü/¼¯ ...

ÎÒ¸öÈË¿´·¨£¬Quantum Espresso»¹Óеã¿ÉÄÜÐÔ£¬²»¹ýһЩ¿ªÔ´³ÌÐòDZÔÚµÄÎÊÌâÎÒÏàÐÅÄãÓ¦¸ÃÓöµ½µÄ²»¶à¡£¿Í¹Û˵£¬Ò»Ð©³ÌÐòµÄÌåÑé¡¢Ó²¼þÊÊÅ䡢ЧÂÊÓÅ»¯¡¢ØÍÊÆ»ò»ù×éµÈÏà¹Ø²ÎÊý¹¹Ôì¶¼ÊÇҪͶÈëÈËÁ¦ÎïÁ¦µÄ£¬ÕâЩ·½ÃæÒ»°ãÒª»ñÈ¡¿ÆÑо­·ÑÓַdz£ÄÑ£¨ÓÈÆäÊÇÃæÏò´¿´â¹¤³Ì·½ÃæµÄÊÂÇé»òÊÇÖØ¸´±ðÈ˹¤×÷£©£¬¶øÒª°ÑÒ»¸ö³ÌÐòÍêÉÆ£¬Õâ¼þÊÂÇéʼÖÕÄÑÒÔ±ÜÃâ¡£ÎÒÈÏΪ³ÌÐòÄܹ»ÃæÏòѧÊõÃâ·ÑÊǺܺõÄÏë·¨£¬µ«¶Ô±ðÈ˵ijÌÐòÕâ¸öÏë·¨ÊDz»¿ÉÇ¿ÇóµÄ¡£

Æä´Î£¬ÕâÖֱȽϷ½Ê½ÊDz»ºÏÀíµÄ£¬VASPÊǸö³ÌÐò¶øKKRÊǸö·½·¨£¬¾Í³ÌÐò¶øÑÔ±ØÈ»´æÔÚ×ÅijЩ¹¦ÄÜÕâ³ÌÐòÓÐÄdzÌÐòû£¬ÉÏÃæÎÒÒѾ­¾ÙÀý¹ØÓÚÉù×Ó¼ÆËãDFPT¶ÔQEÀ´Ëµ¿ÉÒÔ½øÐÐBZ²ÉÑù£¨Ä³³ÌÐò¾¡¹Ü¿ÉÒÔÕâÑù×öµ«Õâô¶àÄêÖ»ÄÜÓÃÄ£ÊØºã£¬Äã²ÂÎÒ˵µÄË­£¬ÔÙÌáÒ»×죬µü´ú¶Ô½ÇµÄ»¨ÑùÆäʵÒѾ­²»ÉÙÁË£¬ÓеijÌÐò»¹ÔÚ¼á³ÖÆÕͨCGµÄ¶Ô½Ç£©¡£KKRÆäʵ»¹ÊÇÒª»ùÓÚµ¥Á£×ӵĽüËÆµÄ´ó¿ò¼Ü£¬ÕâÖÖ¿ò¼ÜÏ»òÐíµ±ÏÂ×î¼ÑµÄ·½Ê½ÊÇKS¿ò¼ÜµÄDFT£¬×÷Ϊ²»Í¬µÄÇó½â·½Ê½±ØÈ»Óи÷×ÔÉó¤µÄ³¡¾°£¬Õâ·½ÃæÎÒ½¨ÒéÄã¿ÉÒÔÉÔ΢×ÔÐе÷ÑÐһϡ£²»Í¬Çó½â·½Ê½ÎÒ¶¼ÕÛÌÚ¹ýÒ»µã£¬ÕâÑùµÄ»ù´¡ÉÏÎÒ²»Ì«¸Ò϶¨ÂÛʲô·½·¨ÊÇÀ¬»ø¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
19Â¥2023-11-17 09:05:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zyqh

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
10Â¥: Originally posted by wangyikeco at 2023-11-15 01:29:34
Korringa-Kohn-Rostoker (KKR) ·½·¨ÊÇÒ»ÖÖ¼ÆËã¹ÌÌå²ÄÁÏÖеç×ӽṹµÄÁ¿×ÓÁ¦Ñ§·½·¨¡£ÕâÖÖ·½·¨ÓÐһЩÓŵ㣬ʹÆäÔÚÌØ¶¨Çé¿öϳÉΪÓÐÓõÄÑ¡Ôñ£º

È«ÊÆ·½·¨£º KKR ÊÇÒ»ÖÖÈ«ÊÆ·½·¨£¬Òâζ×ÅËü¶Ô¾§ÌåÖеÄËùÓÐÔ­×Ӻ͵ç×Ó¶¼ ...

Õâ¸öÈí¼þ¿ªÔ´Âð£¿

·¢×ÔСľ³æIOS¿Í»§¶Ë
Óêºó·½Äܼû²Êºç
20Â¥2023-12-03 22:17:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ aaa1233 µÄÖ÷Ìâ¸üÐÂ
²»Ó¦Öú È·¶¨»ØÌûÓ¦Öú (×¢Ò⣺ӦÖú²Å¿ÉÄܱ»½±Àø£¬µ«²»ÔÊÐí¹àË®£¬±ØÐëÌîд15¸ö×Ö·ûÒÔÉÏ)
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0831ÉúÒ½¹¤µÚÒ»ÂÖµ÷¼Áʧ°ÜÇóÖú +14 СÐÜî£î£_s 2026-04-11 18/900 2026-04-16 20:41 by lpl364211
[¿¼ÑÐ] Ò»Ö¾Ô¸Öпƴó²ÄÁÏÓ뻯¹¤£¬353·Ö»¹Óе÷¼ÁѧУÂð +7 ·ñ¼«Ì©À´2026 2026-04-15 9/450 2026-04-16 13:40 by liumingli7817
[¿¼ÑÐ] ÇóÖúµ÷¼Á£¬¿çµ÷ +19 XÊ®¸¦´çY 2026-04-11 20/1000 2026-04-15 21:18 by cuisz
[¿¼ÑÐ] ҩѧ305Çóµ÷¼Á +7 Â꿨°Í¿¨boom 2026-04-11 7/350 2026-04-15 13:21 by Î÷±±Íû¡ª·çɳ
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +21 »ý¼«ÏòÉÏ£» 2026-04-10 23/1150 2026-04-15 12:50 by Î÷±±Íû¡ª·çɳ
[¿¼ÑÐ] 335Çóµ÷¼Á +19 ÏëÉϰ¶Ñ½£¡£¡ 2026-04-12 21/1050 2026-04-14 16:23 by Art1977
[¿¼ÑÐ] ҩѧ305Çóµ÷¼Á +10 Â꿨°Í¿¨boom 2026-04-10 10/500 2026-04-14 15:55 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ 0855 »úе 286 Çóµ÷¼Á +11 ²»»á³ÔÈâ 2026-04-12 11/550 2026-04-13 21:59 by bljnqdcc
[¿¼ÑÐ] 0831Ò»ÂÖµ÷¼Áʧ°ÜÇóÖú +10 СÐÜî£î£_s 2026-04-11 10/500 2026-04-12 22:43 by ³¤¹­°Á
[¿¼ÑÐ] 346·Ö£¬¹¤¿Æ0854Çóµ÷¼Á£¬×¨Ë¶ +6 moser233 2026-04-12 7/350 2026-04-12 22:11 by fqwang
[¿¼ÑÐ] µ÷¼Á½áÊø +6 floriea 2026-04-12 8/400 2026-04-12 18:13 by zhouxiaoyu
[¿¼ÑÐ] 307Çóµ÷¼Á +10 tzq94092 2026-04-10 10/500 2026-04-12 08:18 by wise999
[¿¼ÑÐ] 303Çóµ÷¼Á +14 SereinQ 2026-04-10 15/750 2026-04-11 20:43 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 352 Çóµ÷¼Á +6 yzion 2026-04-11 8/400 2026-04-11 16:24 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸´óÁ¬Àí¹¤´óѧ354·Ö +5 ÓêÉùÓàÉú 2026-04-11 6/300 2026-04-11 16:12 by ÓêÉùÓàÉú
[¿¼ÑÐ] ±¾ÈËÅ®º¢ +7 ºðºð£¬ 2026-04-10 9/450 2026-04-11 14:45 by ACS Nano¡ª¡ª
[¿¼ÑÐ] ũҵ¹ÜÀí302·ÖÇóµ÷¼Á +3 xuening1 2026-04-10 3/150 2026-04-11 10:18 by zhq0425
[¿¼ÑÐ] 284Çóµ÷¼Á +12 archer.. 2026-04-10 13/650 2026-04-11 08:44 by zhq0425
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤µ÷¼Á +12 ·ñ¼«Ì©À´2026 2026-04-10 13/650 2026-04-11 00:28 by wangjihu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û