ᜠƧ̑॔ȵওÜΡSƼၯÙĕÿÚÈĂ The 2nd International Symposium on Large-scale Computational Science and Engineering ਫ਼Ňो̸ႏ Proceedings Ȳ ̵ 4 Nov. 8, 2012, Thursday ̵7S࢑Uએਫ਼ɝ Science Council of Japan, Tokyo, Japan ΪŮ Sponsor Science Council of Japan Japan Science and Technology Agency ȁŮ Co-sponsor ̵7̺µ˨SU (The Japan Society for Industrial and Applied Mathematics) ̵7̴SU᜖The Chemical Society of Japan᜗ ̵7ɝļSU (The Japan Society of Mechanical Engineers) ̵7ওÜǜSU (The Japan Society for Computational Engineering and Science) ̵7ওÜ˨ǜSU (Japan Society for Computational Methods in Engineering) ̵7ওÜ˒SೳϤ JACM (Japan Association for Computational Mechanics) ̵7ÙāćĎĞÙĉĕSU (Japan Society for Simulation Technology) ̵7̀SU (The Physical Society of Japan) ͨଦ Support Ҝ˿తğ࢑U (Society of Automotive Engineers of Japan) ÙĕÿÚÈĂ୳̸ ಶȲÕĕöćĞáͬ೯ͮЏΆ]h:Ńĝ­wɰBĝฎBΡS: ǜS:ǥĝ̓˵ΡS:%࿛Ư¦ͼ࿛Ư¦ĀčãÛÓĞč:o: ̈sï¯̀o­¯Āčã÷ÅÚåÑÛϧ૏¶È૏{ʢ"pΑÒΠ ೽¥­°n®:̒{hÒ p˨̈s̋­°f®¢}; 7ÙĕÿÚÈĂ:w°­ʢ"ɰญΠo­:ìðĝòÆÌΚǥႸ ȏ:izΡS¬āÑď:f¯hĀÑďϧ૏¶ॾz}¯ɰญ¶È૏ {:Ąéč̴¨˨ĕওÜýϚ¬ÙāćĎĞÙĉĕçȷ࿥³¯Åᆏ h:ƼȎ̅1௽{h¯êåùÑċÛʢ"͵¶ŝΨ{ਫ਼Ňóïčখ ਭ¶ࢌh¢};w°¬®:ϣʢ"਒ᆏ̉ਭĝğ࢑:ࣽ˨ʢ"਒ ᆏȁ೫¦p͒­o®:ʢ"਒ᆏ¶୨l¬®̑qÒ p̋­ °¯wp/˽y°¢};¢:ͽӑ̙>¦̈˨xί˕hq:w̙ ჳÕĕöćĞáÙāćĎĞÙĉĕʢ"˲ʵÒ ¶ͽӑ̓Uȁ{h ͳlh¢}; ― 3 ― ùďÒċĂ ࿔UƅŬ ÙĕÿÚÈĂએ࿇ƅŬ ʆǕ Ǟɖ᜖̵7S࢑Uએ f̑S ˝Dž᜗ ȁŮ͵.ࢢƅŬ ǯΨ ç᜖᜖͂᜗ΡSğ࢑ƊҶɝǻãæʢ"Ǟ೽ൺ ΆȅΪ=ਚÅ᜗ 78 ùĎìČਫ਼Ň᜖ìð᜗ ϞUᜨÑŦ Ïͽ᜖̴Sʢ"ôওÜiz̀ʢ" ࿇᜗ ĀÈď þÊď᜖ƼÛêċÛøčÒ̑SŃ̴̀Sʢ"ô ˝Dž᜗ ÚĉÝ÷ āÑč᜖ůƼÕďċë̑SþĞčâĞ× ˝Dž᜗ Πญ 1ͽ൫᜖ůƼͩÍČ÷ËčíÄ̑S ˝Dž᜗ 78]78 ͸O£ ]787] ùĎìČਫ਼Ňᜠ᜖òÆÌ᜗ ϞUᜨİ7 ͐ȶ᜖ϊÿ̑S ˝Dž᜗ ĂĞĕ Ï ÏĂ᜖ᅁƼÒDzᇻ̑S ɀ˝Dž᜗ ÍČĞ× ×ĕþĕĀæ᜖ůƼďÛÄċĄÛƼWʢ"ô ãĞĂČĞâĞ᜗ ÈÉÆáÌ Ćĕ᜖ůƼéćĞÑ̑S ˝Dž᜗ 7]77 O 77878 óïčéÅÛÍåÙĉĕʛਫ਼Ň᜖ᜟ᜗ ϞUᜨ؇Ζ ͽ൫᜖̵7S࢑Uએ ͒φ̑Sǣs˨ΡSÆĕÛèÅèćĞêʲô࿇ĝ˝Dž᜗ » ˯Ï᜖f̑S̑S၄ ˝Dž᜗ ÷˟ çϞ᜖ϊÿǜƿ̑S̑S၄ ˝Dž᜗ Πಧ ͬ᜖ฎB̴Sʢ"ͨU ϖ࿇᜗ ࿇İ ˯ၟ᜖ϊÿ̑S̑S၄ ˝Dž᜗ 878~8 O ~8]8 óïčéÅÛÍåÙĉĕʛਫ਼Ň᜖ᜠ᜗ ϞUᜨ»ದ ૶᜖̴Sʢ"ôওÜΡSʢ"ɝǻ țţ˲᜗ ყ4 ƪϤB᜖ρǖ̑S̑S၄ ˝Dž᜗ ̵÷ ˪)᜖f̑SɰBǭϺ­̀Sʢ"ô ɀ˝Dž᜗ ੆ʃ ̫φ᜖඄̑Sͷϝੜͽঠ͍ʢ"ÝĕáĞ ÙíÄČ×Ğã÷ÉďĞ᜗ ҫϝ Օε᜖͜î̑S̑S၄ ˝Dž᜗ ϥO ̰᜖f̑S̑S၄ ˝Dž᜗ ]88 O 88 óïčéÅÛÍåÙĉĕ ÕĞéÅïĞáᜨʆǕ Ǟɖ 87 ࿒UƅŬ ؇Ζ ͽ൫ ɢϤϞUᜨΠǕ ႎÏ᜖᜖͂᜗ΡSğ࢑ƊҶɝǻ ᅯɆίϖ᜗ ― 5 ― ᜠƧ̑॔ȵওÜΡSƼၯÙĕÿÚÈĂ ਫ਼ŇȎ IùĎìČਫ਼Ňᜟ᜖ìð᜗J ਫ਼Ňᜟ ɝฐċɰB᜝ฐċìðǛϤᜨͽΖওÜቲɝǛȬᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ¢ ĀÈď þÊď ƼÛêċÛøčÒ̑SŃ̴̀Sʢ"ô ˝Dž ਫ਼Ňᜠ ǜɰBďĞáĞÙāćĎĞÙĉĕ ᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ8 ÚĉÝ÷ āÑč ůƼÕďċë̑SþĞčâĞ× ˝Dž ਫ਼Ňᜡ ìðòÆÌDŽüáÛÓĞčɰB˿˒SÙāćĎĞÙĉĕᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ] Πญ 1ͽ൫ ůƼͩÍČ÷ËčíÄ̑S ˝Dž IùĎìČਫ਼ŇᜠJ ਫ਼Ňᜢ ìðòÆÌΡSğ࢑ÙāćĎĞÙĉĕᜨޞƩ଱˿ॾzo­ ìðǻ೰যও¢ᝳᝳᝳ] ĂĞĕ Ï ÏĂ ᅁƼÒDzᇻ̑S ɀ˝Dž ਫ਼Ňᜣ ìðÛÓĞčĀÙĕÙāćĎĞÙĉĕᜨČþßĞĂ̑॔ȵǻ೰˺̴ᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ ÍČĞ× ×ĕþĕĀæ ůƼďÛÄċĄÛƼWʢ"ô ãĞĂČĞâĞ ਫ਼Ňᜤ Đn෍Ǣnu¯̴Sη̺ා̴ിǞഓτĀčãÛÓĞčÙāćĎĞÙĉĕᝳᝳᝳ¢ ÈÉÆáÌ Ćĕ ůƼéÅĞÑ̑S ˝Dž ― 6 ― IóïčéÅÛÍåÙĉĕʛਫ਼Ň᜖ᜟ᜗J ਫ਼Ňᜥ ˁǾ࿥ႱB̀଱¥ͽΖϓÄᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ78 » ˯Ï f̑S̑S၄ ˝Dž ਫ਼Ňᜦ ìðÙÛèĂȭÌĞâĞ %࿛ ÃÄ ϊȆɰB˿˒SñÆøČåë̴ᝳᝳᝳᝳ 8 ÷˟ çϞ ϊÿǜƿ̑S̑S၄ ˝Dž ਫ਼Ňᜧ ƝϓÄǟ̑ɰBযওฎB̴S ᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ 8 Πಧ ͬ ฎB̴Sʢ"ͨU ϖ࿇ ਫ਼Ňᜟ᜞ ɐႏη̺DŽĀčãÛÓĞčÙāćĎĞÙĉĕᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ ~ ࿇İ ˯ၟ ϊÿ̑S̑S၄ ˝Dž IóïčéÅÛÍåÙĉĕʛਫ਼Ň᜖ᜠ᜗J ਫ਼Ňᜟᜟ ìðĝòÆÌɝЏযও¥୨዇Ɲɐ᜔዇˨ΡฎB̴SŇÜϚᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ~¢ ყ4 ƪϤB ρǖ̑S̑S၄ ˝Dž ਫ਼Ňᜟᜠ ǟ̑òÆÌɰBႏϤwǻ೰âÆìāåÑÛᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ8 ̵÷ ˪) f̑SɰBǭϺ­̀Sʢ"ô ɀ˝Dž ਫ਼Ňᜟᜡ ­wɰBDŽĀčãĎûčÙāćĎ᜛Ùĉĕ ᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳᝳ ੆ʃ ̫φ ඄̑Sͷϝੜͽঠ͍ʢ"ÝĕáĞ ÙíÄČ×Ğã÷ÉďĞ ਫ਼Ňᜟᜢ Ϡ͝࿛ӏࢌÙÛèĂ࿔ƦuĀčãÛÓĞčſBÙāćĎĞÙĉĕᝳᝳᝳᝳᝳᝳᝳᝳᝳ ҫϝ Օε ͜î̑S̑S၄ ˝Dž ਫ਼Ňᜟᜣ ˁhǥႸ¶οu¯ΖB˒ƦႱùċĕêüáÛÓĞčÙāćĎĞÙĉĕᝳᝳᝳᝳᝳᝳᝳᝳᝳ¢ ϥO ̰ ̵7S࢑Uએ f̑S̑S၄ ˝Dž ― 7 ― ᜠƧ̑॔ȵওÜΡSƼၯÙĕÿÚÈĂ The 2nd International Symposium on Large-scale Computational Science and Engineering ɝฐċɰB᜝ฐċìðǛϤᜨ ͽΖওÜቲɝǛȬ Metal-Organic Molecule-Metal Nano-Junctions: A close contact between first-principle simulations and experiments ĀÈď þÊď Mauro BOERO Ƽ ÛêċÛøčÒ̑S Ń̴̀Sʢ"ô ˝Dž Professor, Institut de Physique et Chimie des Matériaux, University of Strasbourg, France ― 9 ― ਫ਼ Ň ᜟ ùď÷ÅĞč Mauro BOERO᜖ĀÈď þÊď᜗ ÛêċÛøčÒ̀଱̴S̀ʢ"ô᜖IPCMS᜗ʢ "éÅĎÑáĞ:ÛêċÛøčÒ̑S:Strasbourg (France) ̵ၓǣs̑S˝Dž ˊǖΖBɰBওÜÝĕáĞ᜖CECAM᜗˝Dž ওǛ଱ΡSÆíÙÄèÅø᜖f᜗ăĕòĞ 130ý0ΆǾࢢਭ˵᜖100ýΖ؝ਭ˵:5ýॾ ਍ঠϖ:5ý؝:19ýƼၯUએUએ༃᜗;ࣅ ʤµ;˨= 2321:h-index = 28 Ë࿋ᅯɆ ͽΖওÜýϚ:QM/MM᜖ฎB˒S᜝ɰB˒S᜗ñÆøČåëýϚ¬¯̀ ଱ΡSòÆÌ̴S:Đn̴S;1995Ȳ¬®CPMDóåÓĞÚȁò࿔Ʀ͵; þϗɷ 1964Ȳ123̵­ ­ৼǥᜨÆáČĞ:êČð Ҝgsôü æ ̍̃ǣsôü Institute of Physics and Chemistry of Materials (IPCMS), CNRS and University of Strasbourg, 23 Rue du Loess, F-67034 Strasbourg (France) Phone: +33-3-88419931 E-mail: [email protected] S˼ 1988Ȳ87̵ – êČð̑Sͦƿ᜖̀S᜗ 1991Ȳ1᜛1994Ȳ7 – êČð̑Sn¬ ďĞØĕîĝೳൕÊÕĞčĝÿČ èÑíĞÑ᜖EPFL-IRRMA᜗Ph.D. ਒τ᜖ওǛS᜗ 1994Ȳ10 – Ph.D.᜖̀S᜗ ঍ਂ ÆáČÄਂ:÷ċĕÛਂ:Օਂ:ëÆæਂ:̵7ਂ λ˼ 1/1/1995 ~ 31/7/1995 – Post-Doc at EPFL-IRRMA (Switzerland) ― 11 ― 1/8/1995 ~ 31/4/1996 – Post-Doc at IBM Zurich Research Laboratory (Switzerland) 1/5/1995 ~ 7/05/1998 – Post-Doc at Max-Planck-Institut, Stuttgart (Germany) 8/5/1998 ~ 31/3/2001 – Post-Doc. Joint Research Center for Atom Technology, Tsukuba 1/4/2001 ~ 31/8/2002 – NEDO Fellow at Advanced Institute of Science and Technology AIST-RICS, Tsukuba (Japan) 1/9/2002 ~ 30/11/2008 – Associate Professor at University of Tsukuba (Japan) 1/12/2008 ~ to date – Research Director at Institute of Physics and Chemistry of Materials (IPCMS) - Unité Mixte 7504 CNRS / University of Strasbourg, Strasbourg (France) ˝ϡȂቲ - ğ࢑Օਂ I:ğ࢑Օਂ II – ³Ϥ̑S: 2002-2008 - ˨ĕÙāćĎĞÙĉĕ – ³Ϥ̑S̑S၄:2004-2008 - Course "Beyond Xtall: short time dynamics by CPMD. Applications to Biomolecules":ÛêċÛøčÒ̑S:2009 - Course “Introduction to Numerical Simulations: From Materials Science to Biochemistry”.:ÛêċÛøčÒ̑S:2009-2010 - Numerical Modeling:ÛêċÛøčÒ̑S:2010-2011-2012 - CPMD Tutorial – ČĞč̑S᜖÷ċĕÛ᜗:2011Ȳ10 ο଩ - 2001 Ȳ JRCAT Award:“First successful Ziegler-Natta catalysis simulation on a realistic system of industrial relevance” ― 12 ― ɝฐċɰB᜝ฐċìðǛϤᜨ ͽΖওÜቲɝǛȬ Mauro Boero᜖ĀÈď þÊď᜗ Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), CNRS-University of Strasbourg, ÛêċÛøčÒ̀଱̴̀Sʢ"ô:CNRS-ÛêċÛøčÒ̑S 23 rue du Loess, F- 67034 Strasbourg (France) 5^ႱBéòÆÛ{:ɝЏͮ¶}¯ฐċɰBǛϤ¶ϧ}¯¥ :w°­ïϘ̀଱¶ɰBĎûčȆϤy:ÒჳႱB̧Rͮ଱ ƊӉh¶ॾ}¯wpϒोf¯#$%;®³u:ฐċ÷ÉčāýqಶŘ ÊïčÐж¦:ùǞ{hhÒჳႱB̧R:ǛϤႱ֤/Ǹ7 ଱Ư˲ʵ¶}¯#1%;wÒჳჰùǞ̴:ȅ>̴SƯ:ǻ೰Ư:˟RƯोƩ Μ{y°:°­pȑ£ϤϤ˿࿥˨ჰùǞ̴˫ᅚ{h¯;7ਫ਼Ň :ᜠၥʋòÛ˟̧ɝฐċɰBf¯÷ÉďÝĕ[Fe(C5H5)2] λႣ}¯ ɝฐċɰ: wsCu(111)ࢢჳΆ٘Ȭy¯wpq¯w:Ȇ B᜝ฐċÒჳ:Ȭ:Òჳ̧R:ჰùǞͮ¶ਚ¯͒þӉϖf¯ w¶̿}#N%;ȅwƯ:Ȭ{÷ÉďÝĕ:ÙĉåêÏĞࢢჳ̧R ෎e{1ˇǞÒჳ̧R¶˟Ò}¯wp͒­o®:wɰBđΆ:y ˺ฐċΖB¶٘Ȭ}¯w¬®:ÒჳႱB̧RpÒჳÿèĕÙąč­ ਚτɐ˔4f¯o¶ॾz}¯wpq¯;˯˴ȏ॔ȵ˿ƯÙ ȬႱ֤Ȕɰǰ࿥āćĎĞÙĉĕቲ¶Ǽ£Ϥ³¯w¬®#a%: Èp͒­o;Ƨ̋­°ʉ॒:̴Sη̺¶1µ}¯w¬®: ɰB᜝ฐċÒჳႱBƊӉh¶˺ਚ}¯wpϕЏf¯w¶̿{h ¯; [1] See e.g. Introducing Molecular Electronics, by G. Cuniberti, G. Fagas, and K. Richter, Springer, Berlin, (2005). [2] X.-Y. Zhu, Surf. Sci. Rep., 56, 1 (2004). [3] T. Komeda, H. Isshiki, J. Liu, Y.-F.Zahng, N. Lorente, K. Katoh, B. K. Breedlove, M. Yamashita, Nature Comm. 2, 217 (2011). [4] B.W. Heinrich, L. Limot, M.V. Rastei, C. Iacovita, J. P. Bucher, D. Mbongo Djimbi, C. Massobrio, M. Boero, Phys. Rev. Lett. 107, 216801 (2011). ― 13 ― (Note) ― 14 ― ᜠƧ̑॔ȵওÜΡSƼၯÙĕÿÚÈĂ The 2nd International Symposium on Large-scale Computational Science and Engineering ǜɰBďĞáĞÙāćĎĞÙĉĕ Simulations of Artificial Molecular Rotors ÚĉÝ÷ āÑč Josef MICHL ůƼ Õďċë̑SþĞčâĞ×˝Dž Professor, University of Colorado at Boulder, USA ― 15 ― ਫ਼ Ň ᜠ ùď÷ÅĞč Josef Michl᜖ÚĉÝ÷ āÑč᜗ ɧ­: 1939 Ȳ 3 12 ̵, ùċñ᜖ãÉÕĝÛďòÏÄ᜗ Õďċë̑S ̴Sĝ­̴SSൺ˝Dž ᜖ÄăČÍϤࢇƼÕďċëǖþĞčâĞ᜗ ãÉÕȁTƼΡSÄÍéāĞ ɝĝ­̴Sʢ"ô ÒčĞùČĞâĞ S˼ 1961 Ȳ Sç˨ᜨãÉÕĝÛďòÏÄ ãąĞčÜ̑S᜖ùċñ᜗᜚ Václav Horák ˝Džδ Petr Zuman ͬ˨ 1965 Ȳ Ph.D.ᜨãÉÕĝÛďòÏÄ ãÉÕĝÛďòÏÄΡSÄÍéāĞ ᜖ùċñ᜗᜚Rudolf Zahradník ͬ˨ Ȃ˼ 1965-66 ͬ˨ʢ"᜖ôćĞÛêĕ̑S᜖èÏ×ÛǖôćĞÛêĕ᜗᜗ 1966-67 ͬ˨ʢ"᜖èÏ×Û̑S᜖èÏ×ÛǖÌĞÛèÅĕ᜗᜗ 1967-8/68 ʢ"᜖ãÉÕĝÛďòÏÄΡSÄÍéāĞ᜗ 9/68-7/69 ˛ý᜖ÌĞ÷Û̑S᜗ 9/69-6/70 ͬ˨ʢ"᜖Ĉá̑S᜖ĈáǖßčêĎĞÑǯ᜗᜗ 7/70-7/71 ɀʢ"˝Dž᜖Ĉá̑S᜖ĈáǖßčêĎĞÑǯ᜗᜗ 7/71-6/75 ɀ˝Dž᜖Ĉá̑S᜖ĈáǖßčêĎĞÑǯ᜗᜗ 7/75-8/86 ˝Dž᜖Ĉá̑S᜖ĈáǖßčêĎĞÑǯ᜗᜗ 10/79-6/84 Sൺ࿇᜖Ĉá̑S᜖ĈáǖßčêĎĞÑǯ᜗᜗ 8/86-ϧǞ ჰȎ̍˝Dž᜖Ĉá̑S᜖ĈáǖßčêĎĞÑǯ᜗᜗ 9/86-5/91 M. K. Collie-Welch ϖ࿇᜖èÏ×Û̑SÌĞÛèÅĕ× ᜖èÏ×ÛǖÌĞÛèÅĕ᜗᜗ 6/91-ϧǞ ˝Dž᜖Õďċë̑S᜖ÕďċëǖþĞčâĞ᜗᜗ 1/06-ϧǞ ÒčĞùČĞâĞ᜖ãÉÕȁTƼΡSÄÍéāĞ᜗ ʢ"È૏ ϧǞ/˒{h¯ɰญ:(i) ዇˨ῬၗႱ΍¶ǸŶ{ͽฌᅟˢୣBɰ࣓ (singlet fission)Ǥ̴SδǤ̀:(ii) ̒{háÆùႱBĝÆÌĕW×̴ͮ Ϥ̀዇ɰB:(iii) ɝ̴SƯβҜǣǼʺ̴ƯϤÒy°:ɝ̴S: ɝฐċ̴Sδɓɝ̴Sɖs:ࢢჳࣖɰBďĞáĞɰBƧ஠᜖w°­ ìðႱBǜS:ìð6wǜSδǤăáĀèČÄčɰญnhµ̴ ― 17 ― ¶¥z{h¯᜗:(iv) “ࣴ”ČãÈĂÍãÌĕঀϙη̺:̉ÄčÓĕ:Ä čÏĕδÄčÍÚÊĕċÚÍčฌϤ:(v) Άঠ (i)ᝬ(iv) ʢ"࿥ೳ{: ýÈǢ:ÓÆǢ:÷åǢδČãÈĂ̴Sçz{̒॔̀଱ǻ೰:(vi) Άঠ (i) ᝬ(iv) ʢ"࿥ೳ{ਭ̴S̺µ:Π¦ɰBǻ೰ਭδɰBâÆì āÑÛ; w°¢hɰBႱBǜS{:ƧయႱɹ¨6w6˿¬ቁ˿{ࢢჳ Ά̘o°ζLJͮɰBďĞáĞǓ͍¶Ó>࿔ŕ{¬j{h¯;w° ­ďĞáж 2 ˇǞóáĞĕΠප̘y¯৘£{:èíÛïåê¨ ฐɉȅ˟¶{ɰBϤÒýϚ¶࿔ŕ{h¯; ̒॔Íčþċĕ°࿥ೳ{ǻ೰¶ŲɰB{୨ˁා୨ˁ˒ා̴ ʫpʉ­°h¯;w°­ÎÛΠ{ő­°hhp:Ó>òčÑ {̋¯৘£¶ࢌh¯;w°ჰȎɖ̧ƯΡSf¯p:ఏಶ̺ µ{:ČãÈĂÿČĀĞႱ΍Ⴑॾ଱¨ʞ́Ⴑ΍ѧpƂv­°¯; ― 18 ― ǜɰBďĞáĞÙāćĎĞÙĉĕ Jin Wen, AlexandrProkop, JaroslavVacek, Josef Michl Õďċë̑S̴Sĝ­̴SSൺ(ÄăČÍϤࢇƼÕďċëǖþĞčâĞ CO 80309) δ ãÉÕȁTƼΡSÄÍéāĞɝĝ­̴Sʢ"ô (ãÉÕȁTƼ 16610 ùċñ 6) ǜζLJͮɰBďĞáĞ॔ʖƯපɼǻ೰:ìð6wǜS¨ɰBႱBǜS ɰญҶApŲ°h¯;Π¦ɰBႱBǜSɰญnh:ˁ৿Ⴑͮ ɖɇ̧Rපɼp̉n¦{±h¦¯f±jp:5ϤÒy°h h;Ó>ɰBâÆìāÑÛওܶࢌhቲ¶ࢌn®:Ƨయቁ˿˒ È}¯þ>ďĞáĞ̺µ¶˴o¥¬j{h¯;¦ҶAhቁ˿˒ {:ƧయႱɹ6w6˿ϗpƂv­°¯;wϗɹϤÈ}¯: UFF(Universal Force Field)ÿèĕÙąč¶µhͼওÜȆ :δҜʛɰB âÆìāÑÛùďÒċöµhͼওÜȆ ¶Ʀࢢ}¯;¢Ó>:ɰ BĎûčɆʏÈ}¯५͍µͮh¦Ɛখ¶ࢌq;Ȇ :ɰBĎûčɆʏ:ĀÑďÛÓĞčɆʏhsoȬnh ჰȎen®:wǓ͍h&A¶Ųwp͒­o;þ>ď ĞáĞâÆìāÑÛʢ"˕l:Ó>ʢ"ϤÒ{ϗˇǞ΅ॵ˟ පɼ¶¦ζLJͮďĞáĞഐ˿h¦ʢ"{n®:̉ďĞáĞ࿛ Ǿ࿥ฌȬ¶nhh¯; ੠಑ 7ʢ" European Research Council (FP7/2007-2013/ERC 227756) δ U.S. National Science Foundation (CHE-0848663)¬ʽȌy°h¢}; ― 19 ― (Note) ― 20 ― ᜠƧ̑॔ȵওÜΡSƼၯÙĕÿÚÈĂ The 2nd International Symposium on Large-scale Computational Science and Engineering ìðòÆÌDŽüáÛÓĞčɰB˿˒SÙāćĎĞÙĉĕ Petascale Molecular Dynamics Simulations of Nano-bio-systems Πญ 1ͽ൫ Aiichiro NAKANO ůƼ ͩÍČ÷ËčíÄ̑S ˝Dž Professor, University of Southern California, USA ― 21 ― ਫ਼ Ň ᜡ ùď÷ÅĞč Πญ1ͽ൫ ͩÍČ÷ËčíÄ̑SÚÄăČÍϤࢇƼÛ ÕĕöćĞáĞΡSΡÜ ̀̓˵SΡÜ