Computational Materials Science School: DFT 2022
CMSS DFT 2022
“Advanced course on DFT calculations and analysis”
´ëÇѱݼӷÀç·áÇÐȸÀÇ Àü»êÀç·á°úÇкаú¿¡¼´Â ¹Ðµµ¹üÇÔ¼öÀÌ·Ð (Density Functional Theory) À» È°¿ëÇÏ¿© ¿¬±¸¸¦ ¼öÇàÇÏ´Â Çлý ¹× ¿¬±¸ÀÚ¸¦ À§ÇÏ¿© Áß±Þ°úÁ¤ ´Ü±â°Á ÇÁ·Î±×·¥À» ¿î¿µÇÏ°íÀÚ ÇÕ´Ï´Ù.
±³À° ¼ö°À» ¿øÇϽô ºÐ²²¼´Â ¾Æ·¡ ÷ºÎÇÑ ±³À° ½Åû ¸µÅ©¸¦ ÅëÇØ Áö¿øÇØ Áֽøé, ÃßÈÄ µî·Ï °¡´ÉÇÑ »çÀÌÆ®¸¦ ¾È³»ÇØ µå¸± ¿¹Á¤ÀÔ´Ï´Ù. ¿øÈ°ÇÑ ´ë¸é°ÀÇ ÁøÇàÀ» À§ÇØ ¼ö°»ýÀ» 50¸íÀ¸·Î Á¦ÇÑÇÏ°í, °¢ ±â°üº°·Î ±³À°ÀÇ ±âȸ¸¦ µå¸®±â À§ÇØ ¼Ò¼Ó ¹× º¸À¯ Àü»êÀÚ¿ø¿¡ ´ëÇÑ ¼³¹®À» ¹Þ°íÀÚ ÇÏ´Ï ³Î¸® ¾çÇØ ºÎŹµå¸³´Ï´Ù.
ÁÖÃÖ : ´ëÇѱݼӷÀç·áÇÐȸ, Àü»êÀç·á°úÇкаú
±â°£ : 2022. 6. 29 (¼ö) ~ 2022. 7. 1 (±Ý)
Àå¼Ò : KAIST (âÀÇÇнÀ°ü, E11µ¿ 307È£, 3Ãþ)
µî·Ï½Åû : 2022. 5. 27 → 5.18±îÁö Á¢¼ö, Á¢¼ö ´ë»óÀÚ 5. 31 ÀÌÀü °³º°Å뺸
(¼ö¿ë°¡´ÉÇÑ Àοø ´ëºñ ¸¹Àº µî·Ï ½ÅûÀ¸·Î ÀÎÇÏ¿© µî·Ï Á¢¼ö¸¦ Á¶±â Á¾·á ÇÕ´Ï´Ù.)
µî·Ï¸µÅ© : (µî·Ï ½Åû Á¢¼ö Á¾·á)
»çÀü µî·Ï (Çʼö) : 2022. 6. 7 ±îÁö
Âü°¡ºñ : 300,000¿ø (Çлý), 500,000¿ø (ÀϹÝ) (Á¦°ø : °ÀÇ+½Ç½À 18½Ã°£, Áß½Ä, Banquet)
»ç¿ë ¼ÒÇÁÆ®¿þ¾î : VASP, Python, Jupyter notebook
°ø½Ä¾ð¾î : Çѱ¹¾î
Schedule:
June 29th (Wed)
11:00 ~ 15:00*: 1. PymatgenÀ» ÀÌ¿ëÇÑ °áÁ¤ ±¸Á¶ »ý¼º, DFT °è»ê ¹× ºÐ¼® ÀÚµ¿È - ¼µ¿È ±³¼ö (UNIST)
15:30 ~ 18:30: 2. ASE¸¦ È°¿ëÇÑ °è»ê ÀÚµ¿È ¹× µ¥ÀÌÅÍ Ã³¸® - ½ÅÁ¤È£ ¹Ú»ç (KRICT)
*12:00 ~ 13:00: Á¡½É
June 30th (Thu)
09:00 ~ 12:00: 3.È°¼ºÈ ¿¡³ÊÁö °è»êÀ» À§ÇÑ Nudged Elastic Band (NEB) Method È°¿ë-±èÇöÀ¯ ±³¼ö (Ãæ³²´ë)
12:00 ~ 13:00: Á¡½É
13:00 ~ 16:00: 4. Introduction to ab initio Molecular dynamics (AIMD) - ±èÇüÁØ ±³¼ö (KAIST)
16:10 ~ 16:40: (Ư°) »ê¾÷ü¿¡¼ DFT °è»ê È°¿ë – ÇÑ½Â¿ì ±³¼ö (¼¿ï´ë)
17:30 ~ 20:00: Banquet
July 1st (Fri)
09:00 ~ 12:00: 5. Beyond DFT: Hybrid¿Í GW ¹æ¹ý - °¿µÈ£ ±³¼ö (ÀÎõ´ë)
12:00 ~ 13:00: Á¡½É
13:00 ~ 16:00: 6. Absolute Energy level calculations - À̵¿È ±³¼ö (Æ÷Ç×°ø´ë)
Á¶Á÷À§¿øȸ : È«±âÇÏ(Çѹç´ë), ³²È£¼®(±¹¹Î´ë), °¿µÈ£(ÀÎõ´ë), ±èÇöÀ¯(Ãæ³²´ë), ±èÇüÁØ(KAIST), ¼µ¿È(UNIST), ½ÅÁ¤È£(KRICT), À̵¿È(Æ÷Ç×°ø´ë)
¹®ÀÇó : À̵¿È Ãѹ«°£»ç (donghwa96@postech.ac.kr)
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