᪂Ꮫ⾡㡿ᇦ◊✲䠄◊✲㡿ᇦᥦ᱌ᆺ䠅䛄䝁䞁䝢䝳 䝔䜱䜽䝇䛻䜘䜛≀㉁䝕䝄䜲䞁䠖」ྜ┦㛵䛸㠀ᖹ⾮䝎䜲䝘䝭䜽䝇䛅䛄䝁䞁䝢䝳䞊䝔䜱䜽䝇䛻䜘䜛≀㉁䝕䝄䜲䞁䠖」ྜ┦㛵䛸㠀ᖹ⾮䝎䜲䝘䝭䜽䝇䛅䠉 A02 ᐦᗘỗ㛵ᩘἲ䛾᪂ᒎ㛤 䠉➨୍ཎ⌮ศᏊືຊᏛἲ䛻䜘䜛ᵓ㐀䝃䞁䝥䝸䞁䜾䛸㠀ᖹ⾮䝎䜲䝘䝭䜽䝇ィ⏬⌜௦⾲⪅ ᖖ⾜┿ྖ䠄ᮾ኱ᖖ⾜┿ྖ䠄ᮾ኱䞉㝔⌮䠅㝔⌮䠅➨୍ཎ⌮ィ⟬䛾䜾䝷䞁䝗䝏䝱䝺䞁䝆Bandgap
Impurity state
Impuritystate
Activationenergy
Electronic excitation⢭ᗘ䞉ಙ㢗ᛶ

Vander Waalsinteraction
Mottinsulator
Mott insulator…..

Chemicalreactionsin
liquidsoratsurfaces
Predictionofcomplicated
structure
1st orderphasetransition
Nonequilibrium process….

Nanoscale devices
Biomolecules
Defectsincrystalslike
grain boundaries
grainboundaries….

኱䛝䛺䝅䝇䝔䝮䝃䜲䝈㛗᫬㛫䝅䝭䝳䝺䞊䝅䝵䞁䠄⤫ィⓗ⢭ᗘ䠅ž༏ཋྸƱ᩼࠯ᘖȀǤȊȟǯǹſ༏ཋྸƱ᩼࠯ᘖȀǤȊȟǯǹſ䝯䞁䝞䞊䝯䞁䝞• ◊✲௦⾲⪅ᖖ⾜┿ྖ䠄ᮾ኱䠅• 㐃ᦠ◊✲⪅୰ᒣ㝯ྐ䠄༓ⴥ኱䠅ᇶᮏ䝥䝻䜾䝷䝮䛾㧗ᗘ໬ᮡ㔝 ಟ䠄ᮾ኱䠅⇕ఏᑟ᳃ᕝⰋᛅ䠄㜰኱䠅㉥ᮌ࿴ே䠄ᮾ໭኱䠅• ◊✲ศᢸ⪅㤋ᒣెᑦ䠄≀ᮦᶵᵓ䠅ྜྷᮏⰾⱥ䠄㫽ྲྀ኱䠅ㄶゼ㞝஧䠄᪥❧ᇶ♏◊䠅ᇶᮏ䝥䝻䜾䝷䝮䛾㧗ᗘ໬䞉㧗㏿໬ྜ⏣⩏ᘯ䠄ᮾ኱䠅ᵓ㐀䝃䞁䝥䝸䞁䜾䛸⇕ຊᏛⓗ┦ᅗ᳃ୗᚭஓ䠄⏘⥲◊䠅ᒣෆ ῟䠄៞ᛂ኱䠅ᇶᮏ䝥䝻䜾䝷䝮䛾㧗ᗘ໬䞉㧗㏿໬༙ᑟయ୰䛾Ḟ㝗኱㇂ ᐇ䠄⏘⥲◊䠅ᇶᮏ䝥䝻䜾䝷䝮䛾㧗ᗘ໬㟁ᴟ཯ᛂᇶᮏ䝥䝻䜾䝷䝮ᇶᮏ䝥䜾䝷䝮ᖹ㠃ἼᇶᗏDFT

TAPP,, xTAPPศᢸ⪅ ྜྷᮏⰾⱥ䠄㫽ྲྀ኱䞉ᕤ䠅ᵓ㐀ࢧࣥࣉࣜࣥࢢ࡟ᚲせ࡞≀• ィ⟬ࡢ⤒῭ᛶ㸸ᛶ⬟㸭㻃ࠊᛶ⬟㸭W• ィ⟬ࡢ⢭ᗘ㸸 㧗ࢥࢫࢺ࡞㏆ఝࡢᐇ⏝໬࢔ࢡࢭ࣮ࣛࣞࢱࡢά⏝࢔ࢡࢭࣛࣞࢱࡢά⏝ ✄ⴥ⌜࡜㐃ᦠ

GRAPE DRGRAPE-DR

NVIDIA Tesla࢔ࢡࢭࣛࣞ ࢱά⏝ࡢィ⏬
࢔ࢡࢭ࣮ࣛࣞࢱά⏝ࡢィ⏬
ィ⟬⛉Ꮫ࡜ィ⟬ᶵ⛉Ꮫࡢ㐃ᦠࢆᐇ㊶• Phase I– ᖹ㠃Ἴᇶᗏࡢ➨୍ཎ⌮ィ⟬ࢆᑐ㇟ᖹ㠃Ἴᇶᗏࡢ➨ ཎ⌮ィ⟬ࢆᑐ㇟– ィ⟬ᶵ⛉Ꮫഃ࡛㛤Ⓨࡉࢀࡓᢏ⾡ࢆ࡜࡟࠿ࡃά⏝– ᑐヰ࡟ࡣࡼࡃࢃ࠿ࡗ࡚࠸ࡿࡓࡓࡁྎࡀᚲせᑐヰ ࡣࡼࡃࢃࡿࡓࡓࡁྎ ᚲせ• Phase II– 㧗ᗘ࡞ィ⟬(cRPA,㧗ᗘ࡞ィ⟬(cRPA Hybrid functional etcetc.)ࢆᑐ㇟)ࢆᑐ㇟
– ᵓ㐀ࡢホ౯࡟ࡣ㧗ᗘ࡞ィ⟬ࡀᚲせ㠀ᖹ⾮ࢲ࢖ࢼ࣑ࢡࢫ• ྍ⬟࡞≀⌮᫬㛫(stepᩘ)ࡢᣑ኱ࡀᚲせ– ༢య➨୍ཎ⌮ィ⟬ࡢࢫࢣ࣮ࣜࣥࢢࡢྥୖ㸦ၥ㢟ࡢ኱ࡁࡉࡣᅛᐃ ィ⟬㈨※ࢆኚ໬㸧㸦ၥ㢟ࡢ኱ࡁࡉࡣᅛᐃࠊィ⟬㈨※ࢆኚ໬㸧• ࢥࣥࣆ࣮ࣗࢸ࢕ࢵࢡࢫ࡬ࡢᮇᚅ– 㒊ศ✵㛫ᑐゅ໬(iterative㒊ศ✵㛫ᑐゅ໬(it ti ?)– ㏻ಙࡢ㞃ⶸ– 㧗ᗘ࡞࢔ࢡࢭ࣮ࣛࣞࢱࡢά⏝㧗ᗘ࡞࢔ࢡࢭࣛࣞ ࢱࡢά⏝

system memory࡬ࡢbusࢆ
SIMD engine array࡜CPUcores࡛ඹ᭷ࡋ࡚࠸ࡿ₇⟬⤖ᯝࡢᘬࡁᅇࡋAMD Fusion Whitepaperࡼࡾࡑࡢ௚• ࣐ࣝࢳ࢝ࣀࢽ࢝ࣝἲࡢⓎᒎ– ཎᏊ㛫࣏ࢸࣥࢩࣕࣝࣛ࢖ࣈࣛࣜࡢᩚഛ౛㸸㔠ᒓ㸭Ⅳ⣲㸩Ỉ⣲ࠊ࣒࣊ࣜ࢘(᰾⼥ྜ⅔ࡢ⅔ቨ)• ➨୍ཎ⌮ィ⟬ࡢ⮬ື໬➨ ཎ⌮ィ⟬ࡢ⮬ື໬– ≧ែ✵㛫᥈⣴ࢆᖜᗈࡃ⾜࠸ࡓ࠸⣔ࡢᛶ㉁㸦㔠ᒓࠊ⤯⦕య...㸧ࡀ኱ᖜ࡟ኚ໬
– ㏲୍ࠊ᮲௳ࢆᡭື࡛ฟࡍࡢࡣၥ㢟ศᢸ⪅ ᒣෆ ῟䠄៞኱䞉⌮ᕤ䠅䛂ᖹ㠃Ἴ䝥䝻䜾䝷䝮䛾㧗㏿໬䛃ᑠ䞉୰つᶍ⣔䚸ከᩘ㓄⨨

Code䛾ᩚഛ
HybridXCỗ㛵ᩘ䛾Implementyp
PAWἲ䛾Implement
etc.
Hardware䛾㧗ຠ⋡ⓗ฼⏝•MultiͲcore/MultiͲnode•GPGPU•ḟୡ௦CPU䠄withGPU䠅୰䞉኱つᶍ⣔ศᢸ⪅ ኱㇂ ᐇ䠄⏘⥲◊䞉䝘䝜䝅䝇䝔䝮䠅䜘䜚⌧ᐇⓗ䛺㟁Ẽ໬Ꮫ⣔䛾グ㏙䜈ྥ䛡䛶…
᭷ຠ㐽ⶸ፹㉁(ESM)ἲ䛾ᣑᙇ⏘ᴗᢏ⾡⥲ྜ◊✲ᡤ䝘䝜䝅䝇䝔䝮◊✲㒊㛛䜶䝛䝹䜼䞊ᮦᩱ䝅䝭䝳䝺䞊䝅䝵䞁䜾䝹䞊䝥኱㇂ ᐇ• ᖹᯈ㟁ᴟ䝰䝕䝹䛾ᣑᙇᖹᯈ㟁ᴟ 䝕ᣑᙇ• ᚤ⢏Ꮚ㟁ᴟୖ䛷䛾཯ᛂ䛾ྲྀ䜚ᢅ䛔ᖹᯈ㟁ᴟ䝰䝕䝹䛾ᣑᙇ⌧ᅾ䛾ၥ㢟Ⅼ䠖• ESM䛸Ỉ㡿ᇦ䛾㛫䛻┿✵䛸䝫䝔䞁䝅䝱䝹䝞䝸䜰䛜ᚲせ•┿✵㡿ᇦ䛷䛾㟁ᅽຠᯝ䛻䜘䜚䝫䝔䞁䝅䝱䝹䛾ཎⅬ䛜ᐃ⩏䛷䛝䛺䛔ᣑᙇ䠖• ⁥䜙䛛䛻ㄏ㟁⋡䛜ኚ໬䛩䜛ESM䜢ᑟධ䛩䜛䛣䛸䛻䜘䜚┿✵㡿ᇦ䛾㝖ཤ䜢⾜䛖SmoothESMᚤ⢏Ꮚ㟁ᴟୖ䛷䛾཯ᛂ䛾ྲྀ䜚ᢅ䛔• ᐇ㝿䛾⇞ᩱ㟁ụ䛷䛿ᚤ⢏Ꮚゐ፹䛜⏝䛔䜙䜜䜛• ᵝ䚻䛺䝇䝔䝑䝥䜔㠃䛷཯ᛂ䛜ᵝ 䛺 䝔䝑 䜔㠃䛷཯ᛂ䛜㉳䛣䜛• 䜘䜚ᐇ㦂䛻㏆䛔⎔ቃ䛷䛾䝅䝭䝳䝺䞊䝅䝵䞁䛜ᚲせhttp://www.mst.or.jp

䠬䡐
H2 O

• SphericalESM䛾ᑟධ
Spherical ESM䛾ᑟධ• 䜽䝷䝇䝍䞊䛻┤᥋㟁ᅽ䜢༳ྍ䛧䛶཯ᛂ䜢䝅䝭䝳䝺䞊䝖䛩䜛཯ᛂ䜢䝅䝭䝖䛩䜛௦⾲⪅ ᖖ⾜┿ྖ䠄ᮾ኱䞉⌮䠋≀ᛶ◊䠅➨୍ཎ⌮䛻ᇶ䛵䛟⇕ఏᑟィ⟬䛵• 䝘䝜䝕䝞䜲䝇䛾⇕ఏᑟ䝕䝞䜲⇕ఏᑟ• ⇕㟁ᮦᩱ– ⣲Ꮚ䛾ᚤ⣽໬䛻క䛔䚸⇕Ᏻᐃᛶ䛜ၥ㢟⇕Ᏻᐃᛶ䛜ၥ㢟䛻– ప⇕ఏᑟᗘ䛾≀㉁タィ– ⾲㠃䜔⏺㠃䛾ຠᯝ䠄≀ᛶᇶ♏䛸䛧䛶䛾⯆࿡䜒䠅ZT↓ḟඖ໬ᛶ⬟ᣦᩘ

Type-I Clathrate‫ᙹٻ‬೉ኒƷᧈ଺᧓ǷȟȥȬȸǷȧȳƕ࣏ᙲ‫ᙹٻ‬೉ኒƷᧈ଺᧓ǷȟȥȬǷȧȳƕ࣏ᙲᇹɟҾྸႎƳᚘም৖ඥƕᄩᇌƞǕƯƍƳƍ

V S 2TNc  Nl➨୍ཎ⌮䛻ᇶ䛵䛟㠀ㄪ࿴᱁Ꮚᶍᆺ䛸㠀ᖹ⾮MD䜢⏝䛔䛯⇕ఏᑟィ⟬ྈ㔝ᑗኸ䚸ྜ⏣⩏ᘯ䚸ᖖ⾜┿ྖ䛂▷᫬㛫 ᑠつᶍ⣔ 䛾➨ ཎ⌮MDィ⟬䛂▷᫬㛫䞉ᑠつᶍ⣔䛃䛾➨୍ཎ⌮MDィ⟬➨୍ཎ⌮MD䛾㧗㏿໬㠀ㄪ࿴ཎᏊ㛫┦஫స⏝᭷ຠᶍᆺ䠄᱁Ꮚ⣔䛾౛䠅Vm ^ xi `䝰䝕䝹໬䛾୍⯡ⓗᡭἲ㛤Ⓨ11)xx) ijk xi x j xk  ¦ij 2 ij i j ¦ijk 3!
㠀ᖹ⾮MD䛾㧗ᗘᐇ⿦኱つᶍ⣔䛾㠀ᖹ⾮ྂ඾MD䛻䜘䜛㛗᫬㛫䝅䝭䝳䝺䞊䝅䝵䞁䛸⤫ィ䝃䞁䝥䝸䞁䜾┠ᶆ䠖䞉䝘䝜ᵓ㐀య䜔᪂ᮦᩱ䛾⇕⛉Ꮫ䛾ゎ᫂䞉ཎᏊ㛫┦஫స⏝䛾㠀ㄪ࿴ᛶ䛜ᮏ㉁ⓗ䛻ཎᏊ㛫┦஫స⏝䛾㠀ㄪ࿴ᛶ䛜ᮏ㉁ⓗ䛻㔜せ䛸䛺䜛኱䛝䛺ཎᏊኚ఩䜢క䛖㠀ᖹ⾮≀⌮⌧㇟䛾ண䛯䛸䛘䜀⾲㠃䜔⏺㠃䜢ᣢ䛴䝘䝜ᵓ㐀య䛾⇕ఏᑟᗘィ⟬䛜ྍ⬟䛻䟿➨ ཎ⌮䛻ᇶ䛵䛟㠀ㄪ࿴᱁Ꮚᶍᆺ➨୍ཎ⌮䛻ᇶ䛵䛟㠀ㄪ࿴᱁Ꮚᶍᆺ
Esfarjani andStokes,Phys.Rev.B,200811) ijk xi x j xk  ¦ij 2 )ij xi x j  ¦ijk 3!

Vm ^ xi `➨୍ཎ⌮ศᏊືຊᏛἲ䛷ィ⟬䛥䜜䛯ཎᏊ㓄⨨➨ཎ⌮ศᏊືຊᏛἲ䛷ィ⟬䛥䜜䛯ཎᏊ㓄⨨ xi (t ) 䛸ຊ Fi (t )䜢౑䛔䚸ᑐ⛠ᛶ䛾ไ㝈䛾䜒䛸䛷䚸ຊ䛾ㄗᕪ䜢᭱ᑠ໬䛧䛶䝰䝕䝹䝟䝷䝯 䝍 ) 䜢Ỵᐃ䛩䜛䚹䛆᮲௳௜䛝⥺ᙧ᭱ᑠ䠎஌ἲ䛇䝟䝷䝯䞊䝍䜢Ỵᐃ䛩䜛 䛆᮲௳௜䛝⥺ᙧ᭱ᑠ䠎஌ἲ䛇

F2ª§ wVm · º« Fi (t )  ¨ ¸»¦¦wx(t)ti ¬i©
¹¼➨୍ཎ⌮ィ⟬䛾ຊ

2㠀ㄪ࿴᱁Ꮚᶍᆺ䛾ຊ

Model vs.
vs FirstͲPrinciples
First Principles MD
Si 1000K

Diamond 2500K

ྈ㔝 ಟኈㄽᩥ2010

T.Tadano,Y.Gohda,S.Tsuneyuki,inpreparation.
Model Types and Number ofParameters

Relative Error for Each ModelNonͲEquilibriumq
Molecular Dynamics
yT.Tadano,Y.Gohda,S.Tsuneyuki,inpreparation.

17

T.Tadano,Y.Gohda,S.Tsuneyuki,inpreparation.

Tentative Results[2]W.S.Capinskietal.,Appl.Phys.Lett.(1997). [3]L.Weietal.,Phys.Rev.Lett.(1993). [4]P.K.Schellingetal.,Phys.Rev.B(2002).

1/Lz (nm)^Ͳ1

18

T.Tadano,Y.Gohda,S.Tsuneyuki,inpreparation.

Tentative Results

Thermal Conductivityy vs Anharmonicityy

19ᖖ⾜⌜䠖䜎䛸䜑㐃ᦠ䛾ྍ⬟ᛶSampling䈄 ➨୍ཎ⌮ศᏊືຊᏛἲ䛾ᇶᮏ䝥䝻䜾➨ ཎ⌮ศᏊືຊᏛἲ䛾ᇶᮏ䝥 䜾䝷䝮䠄ᖹ㠃Ἴᇶᗏ䠅䛾㧗ᗘ໬䞉㧗㏿໬

A01✄ⴥ⌜㧗ᶫ⌜ᙇ⌜

A02
ᢲᒣ⌜Modeling䈄 ➨୍ཎ⌮䛻ᇶ䛵䛟㠀ㄪ࿴┦஫స⏝䠄ཎᏊ㛫ຊ䠅ᶍᆺ䛾సᡂ䈄 ⇕≀⌮䛸㠀ᖹ⾮䝎䜲䝘䝭䜽䝇

A02Ώ㑓⌜
୰す⌜Simulation