⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩

IV. 㔞Ꮚ≀ᛶ◊✲㒊㛛࣓ࣥࣂ࣮      

ᩍᤵ▮ⰼ ୍ᾈ෸ᩍᤵᑠ㔝 ೔ஓࠊᑠἨ ⿱ᗣࠊ௠ ᬡẸㅮᖌ๓ᓥ ᒎஓ

◊✲ဨ᳜ᮏ ග἞ࠊᒣ⏣ ⠜ᚿࠊᒣ⏣ ಇ௓ࠊ➉ෆ ᔞࠊ㔝⏣ ┿ྐࠊ
Arqum Hashmiࠊᘅᕝ ♸ኴ㸦2018.10㹼㸧Ꮫ⏕  ኱Ꮫ㝔⏕ 11 ྡࠊᏛ㢮⏕ 4 ྡ

ᩍᤵ  ᪥㔝 ೺୍㸦Ꮫෆඹྠ◊✲ဨࠊ≀㉁ᕤᏛᇦ㸧ᒸ⏣ ᫴㸦Ꮫෆඹྠ◊✲ဨࠊ≀⌮Ꮫᇦ㸧ᴫせᮏ㒊㛛ࡣࠊィ⟬≀㉁⛉Ꮫࡢ࠸ࡃࡘ࠿ࡢศ㔝࡟ࢃࡓࡿ◊✲ࢆ⾜ࡗ࡚࠸ࡿࡀࠊ≉࡟ග࡜≀㉁ࡢ
┦஫స⏝࡟㛵ಀࡋࡓ◊✲࡟≉Ⰽࢆ᭷ࡋ࡚࠸ࡿࠋ᫬㛫౫Ꮡᐦᗘỗ㛵ᩘ⌮ㄽ࡟ᇶ࡙ࡃᅛయ୰ࡢ㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫࡸගᛂ⟅ࡢィ⟬ࠊ᫬㛫౫Ꮡࢩࣗࣞࢹ࢕࣮ࣥ࢞᪉⛬ᘧ࡟ᇶ࡙ࡃཎᏊࡸศᏊ࡜ග
ࡢ┦஫స⏝ࠊᙉ┦㛵㟁Ꮚ⣔ࡢගᛂ⟅࡞࡝ࠊከᵝ࡞≀㉁ࢆᑐ㇟࡜ࡋࡓග≀㉁⛉Ꮫศ㔝ࡢィ⟬⛉Ꮫ◊✲ࢆ⾜ࡗ࡚࠸ࡿࠋࡲࡓࠊ⏺㠃ࡢఏᑟ≉ᛶ࡟ᑐࡋ࡚ࠊ➨୍ཎ⌮ィ⟬࡟ᇶ࡙ࡃゎᯒࢆ㐍ࡵ࡚
࠾ࡾࠊSiC/SiO2 ⏺㠃ࡢཎᏊᵓ㐀ゎᯒ࡞࡝ࢆ⾜ࡗࡓࠋᙉ┦㛵㟁Ꮚ⣔࡛ࡣࠊ㖡㓟໬≀㧗ࡢ㉸ఏᑟᶵᵓࡢゎ᫂ࢆࠊࢫࣆࣥ
ࡗ࡚࠸ࡿࠋࡲࡓࢫࣆࣥ

㉸ఏᑟㄏ㉳࣮ࣝࣉ㟁ὶࢆ㟁ὶせ⣲࡜ࡍࡿ㉸ఏᑟ⌮ㄽ࡟ᇶ࡙࠸࡚⾜ㄏ㉳࣮ࣝࣉ㟁ὶࢆ㔞Ꮚࣅࢵࢺ࡜ࡋࡓ㔞Ꮚࢥࣥࣆ࣮ࣗࢱ࣮࡟㛵ࡍࡿ⌮ㄽⓗ◊✲ࢆ⾜ࡗ࡚࠸ࡿࠋ
ࡇࢀࡽࡢィ⟬⛉Ꮫ◊✲࡟ຍ࠼࡚ࠊ⊂⮬ࡢィ⟬ࢥ࣮ࢻ㛤Ⓨࡶ⾜࡞ࡗ࡚࠸ࡿࠋ᫬㛫౫Ꮡᐦᗘỗ㛵ᩘ⌮ㄽ࡟ᇶ࡙ࡁග࡜≀㉁ࡢ┦஫స⏝ࢆグ㏙ࡍࡿỗ⏝ࡢ➨୍ཎ⌮ග⛉Ꮫࢯࣇࢺ࢙࢘࢔࡜ࡋ࡚ࠊSALMON ࢆ㛤Ⓨࡋࠊ࢙࢘ࣈࢧ࢖ࢺ https://salmon-tddft.jp ࡟࠾࠸࡚බ㛤ࡋ࡚࠸ࡿࠋࡲࡓᐇ✵㛫ᕪศἲ࡟ᇶ࡙ࡃ➨୍ཎ⌮㟁Ꮚ≧ែ࣭ఏᑟ≉ᛶィ⟬ࢥ࣮ࢻ RSPACE ࡢ㛤Ⓨࢆ⾜ࡗ࡚࠸ࡿࠋ◊✲ᡂᯝග⛉Ꮫศ㔝ࡢ➨୍ཎ⌮ィ⟬ࢯࣇࢺ࢙࢘࢔ SALMON ࡢ㛤Ⓨ㸦▮ⰼࠊ᳜ᮏࠊ➉ෆࠊ㔝⏣ࠊᘅᕝࠊᒣ⏣(⠜)ࠊᒣ⏣(ಇ)ࠊᘅᕝࠊᮔ[㧗ᛶ⬟ィ⟬ࢩࢫࢸ࣒◊✲㒊㛛] 㸧ࣃࣝࢫග࡜ከᵝ࡞≀㉁ࡢ┦஫స⏝ࢆ≀㉁⛉Ꮫࡢ➨୍ཎ⌮ィ⟬࡟ᇶ࡙ࡁグ㏙ࡍࡿỗ⏝ࡢࢯࣇࢺ࢙࢘࢔ SALMON ࡢᵓ⠏ࢆ㐍ࡵ࡚࠸ࡿࠋࡇࢀࡣඛ➃ࡢග⛉Ꮫᐇ㦂ࢆ୸ࡈ࡜ࢩ࣑࣮ࣗࣞࢩࣙ
ࣥࡍࡿࡇ࡜ࡀ࡛ࡁࠊཎᏊࡢ✵㛫ࢫࢣ࣮ࣝ࡜࢔ࢺ⛊ࡢ᫬㛫ゎീᗘ࡛⌧㇟ࢆศᯒࡍࡿࡇ࡜ࡀ࡛ࡁ

- 83 -

─ 83 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩ࡿࠊ௚࡟౛ࡢ࡞࠸≉ᚩࢆᣢࡘࢯࣇࢺ࢙࢘࢔࡛࠶ࡿࠋSALMON ࡣࠊ⟃Ἴ኱Ꮫ࡛㛤Ⓨࢆ㐍ࡵ࡚࠸
ࡓ ARTED ࡜ศᏊ⛉Ꮫ◊✲ᡤ࡛㛤Ⓨࢆ㐍ࡵ࡚࠸ࡓ GCEED ࢆ⤫ྜࡋࡓ࣮࢜ࣉࣥࢯ࣮ࢫࢯࣇࢺ
࢙࢘࢔࡜ࡋ࡚ᵓ⠏ࡉࢀࠊ⌧ᅾ࢙࢘ࣈ࣮࣌ࢪ https://salmon-tddft.jp ࢆᩚഛࡋබ㛤ࡋ࡚࠸ࡿࠋࡲࡓ
௨ୗ࡛㏙࡭ࡿࡼ࠺࡟ࠊ༢ཎᏊᒙ࠿ࡽⷧ⭷࣭⾲㠃ࡲ࡛グ㏙ࡍࡿ⌮ㄽ࡜ィ⟬ἲࡢ㛤Ⓨࠊග࣭㟁Ꮚ࣭ࣇ࢛ࣀࣥࡢ㸱⪅ࡢࢲ࢖ࢼ࣑ࢡࢫࢆྠ᫬࡟グ㏙ࡍࡿ➨୍ཎ⌮ィ⟬ἲࡢ㛤Ⓨ࡞࡝ࠊග⛉Ꮫࡢከᵝ࡞⌧㇟࡟ᑐᛂࡍࡿྲྀࡾ⤌ࡳࢆ⥆ࡅ࡚࠸ࡿࠋ
ࡲࡓࠊ⌮໬Ꮫ◊✲ᡤィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮㸦⌮◊ R-CCS㸧࡛㛤Ⓨ୰ࡢ࣏ࢫࢺி㸦ࢫ࣮ࣃ࣮ࢥࣥࣆ࣮ࣗࢱᐩᓅ㸧࡬ࡢ SALMON ᐇ⿦ࢆ㛤ጞࡋ࡚࠸ࡿࠋSALMON/ARTED ࡣ Knights Landing(KNL) ࢡࣛࢫࢱ “Oakforest-PACS” ࡟ᑐࡋᙉຊ࡟᭱㐺໬ࢆ⾜ࡗ࡚ࡁࡓࡀࠊᡃࠎࡣྠᐇ⿦ࢆά
⏝ࡍࡿࡇ࡜࡛࣏ࢫࢺி࡬ࡢᐇ⿦࡜኱つᶍࢩ࣑࣮ࣗࣞࢩࣙࣥࢆ෇⁥࡟㐙⾜࡛ࡁࡿ࡜⪃࠼࡚࠸ࡿࠋ
⌧ᅾࡲ࡛࡟ࠊ୺࡟ SALMON/ARTED ࡛฼⏝ࡉࢀ࡚࠸ࡿࢫࢸࣥࢩࣝィ⟬࡟ࡘ࠸࡚ࠊKNL ྥࡅࡢ
AVX-512 SIMD ࿨௧ᐇ⿦ࢆ࣏ࢫࢺிࡢ A64FX ࣉࣟࢭࢵࢧࡀ᥇⏝ࡍࡿ Scalable Vector Extension(SVE) SIMD ࿨௧࡟ኚ᥮ࠊືసࢆ☜ㄆࡋࡓࠋᮏ௳ࡣࠊ⌮◊ R-CCS ࡀᥦ౪ࡍࡿ࣏ࢫࢺிࢩ࣑ࣗ
࣮ࣞࢱୖ࡛ᛶ⬟ホ౯ࢆᐇ᪋୰࡛࠶ࡿࠋSALMON ࡟㛵ࡋ࡚ࠊୗ࡛㏙࡭ࡿࣁࣥࢬ࢜ࣥࢳ࣮ࣗࢺࣜ࢔ࣝࡢᐇ᪋࡞࡝ࠊࡑࡢᬑཬ࡟ົࡵ࡚
࠸ࡿࠋ኱㜰኱Ꮫࡀẖᖺࠊᖺ㸰ᅇᐇ᪋ࡋ࡚࠸ࡿࢥࣥࣆࣗࢸ࣮ࢩࣙࢼ࣭࣐ࣝࢸࣜ࢔ࣝࢬ࣭ࢹࢨ࢖
࣮ࣥ࣡ࢡࢩࣙࢵࣉ࡟࠾࠸࡚ࠊ2018 ᖺᗘ࠿ࡽ SALMON ࡢᐇ⩦ࢆ⥅⥆ⓗ࡟ྲྀࡾୖࡆ࡚㡬࠸࡚࠾
ࡾࠊSALMON ࡢࢳ࣮ࣗࢺࣜ࢔ࣝࢆᐇ᪋ࡋ࡚࠸ࡿࠋ㧗ᗘ᝟ሗ⛉Ꮫᢏ⾡◊✲ᶵᵓ㸦RIST㸧ࡀ⾜࡞ࡗ࡚࠸ࡿ HPCI (High Performance Computing Infrastructure) ஦ᴗ࡟࠾࠸࡚ࠊ᪥ᮏ࡛㛤Ⓨࡉࢀࡓ࣮࢜ࣉࣥࢯ࣮ࢫࢯࣇࢺ࢙࢘࢔ࡢ࠺ࡕ฼⏝ࡢከ࠸ࡶࡢࢆࠊྛ኱Ꮫࡢ᝟ሗᇶ┙ࢭࣥࢱ࣮ࡢᡤ᭷ࡍ
ࡿࢫࣃࢥࣥ࡟ࣉࣜ࢖ࣥࢫࢺ࣮ࣝࡍࡿ฼⏝⪅ᨭ᥼άືࡀ⾜ࢃࢀ࡚࠸ࡿࠋSALMON ࡣࠊ≀㉁⛉Ꮫศ㔝ࡢィ㸱ᮏࡢࢯࣇࢺ࢙࢘࢔ࡢ୍ࡘ࡜ࡋ࡚ࠊࡑࡢᨭ᥼ᑐ㇟࡟㑅ࡤࢀࡓࠋ⌧ᅾ SALMON ࡣࠊᮾᕤ ኱ ࠊ ྡ ྂ ᒇ ኱ ࠊ ஑ ᕞ ኱ ࡢ ࢫ ࣃ ࢥ ࣥ ࡟ ࢖ ࣥ ࢫ ࢺ ࣮ ࣝ ࡉ ࢀ ࡚ ࠸ ࡿ (http://www. hpcioffice.jp/pages/appli_software)ࠋ
 ࣐ࢡࢫ࢙࢘ࣝ᪉⛬ᘧ࡜᫬㛫౫Ꮡᐦᗘỗ㛵ᩘࢆከ㝵ᒙ࡛⤖ྜࡋࡓࢩ࣑࣮ࣗࣞࢩࣙࣥἲࡢ
Ⓨᒎ㸦▮ⰼࠊ᳜ᮏ㸧(1) ᩳἲධᑕࡢ࣐ࣝࢳࢫࢣ࣮ࣝἲ࡟࠾ࡅࡿྲྀᢅ࡟ࡘ࠸࡚
ᡃࠎࡣࡇࢀࡲ࡛ࠊ➨୍ཎ⌮㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫィ⟬࡜㟁☢⏺ィ⟬ࢆࣁ࢖ࣈࣜࢵࢻࡉࡏࡓࠊ⊂⮬ࡢ࣐ࣝࢳࢫࢣ࣮ࣝィ⟬ᡭἲࡢ㛤Ⓨࢆ㐍ࡵ࡚ࡁࡓࠋඛ⾜◊✲࡛ࡣⷧ⭷⣔㸦୍ḟඖ࣐ࢡࢫ࢙࢘
ࣝ᪉⛬ᘧ㸧࡬ࡢᆶ┤ධᑕ࡟ไ㝈ࡋࡓ㆟ㄽࡀ⾜ࢃࢀ࡚ࡁࡓࠋ୍᪉࡛ࠊࠕ཯ᑕ࣭ᒅᢡ⌧㇟ࠖࠊࠕቃ
⏺㠃ࡢ⾲㠃㟁Ⲵࠖࠊࠕ⾲㠃ࣉࣛࢬࣔࣥບ㉳ࠖࠊࠕ㸦ᐇ㦂࡞࡝࡛ࡼࡃ⏝࠸ࡽࢀࡿ㸧Brewster ゅධᑕࠖࢆ㆟ㄽࡍࡿୖ࡛ࠊ௵ពゅᗘධᑕ᮲௳㸦ᩳ᪉ධᑕ㸧ࢆྲྀࡾᢅ࠼ࡿࡇ࡜ࡣ㔜せ࡛࠶ࡿࠋ- 84 -

─ 84 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩௒ᖺᗘࠊᡃࠎࡣ୍ḟඖ࣐ࣝࢳࢫࢣ࣮ࣝィ⟬ἲࢆᩳ᪉ఏᦙࡍࡿ㟁☢ሙࢆྲྀࡾᢅ࠺ࡓࡵࡢࣇ࢛
࣮࣐ࣜࢬ࣒ᵓ⠏࣭ィ⟬ࢥ࣮ࢻ࡬ࡢᐇ⿦సᴗࢆ࠾ࡇ࡞ࡗࡓࠋ
ࡲࡓࠊᮏࣉࣟࢪ࢙ࢡࢺ࡟㛵㐃ࡋ࡚࣐ࢵࢡࢫࣉࣛࣥࢡ◊✲ᡤ㸦ᐇ㦂㸧࡜⟃Ἴ኱Ꮫ㸦ィ⟬㸧ࡢඹྠ◊✲ࢆ㐍ࡵ࡚࠾ࡾࠊࡇࢀࡲ࡛ SALMON ࢥ࣮ࢻࢆࡶࡕ࠸ࡓ࢔ࢺ⛊ศගᐇ㦂ࡢィ⟬ᶵࢩ࣑࣮ࣗࣞࢩࣙࣥࢆヨࡳ࡚ࡁࡓࠋ㸦ᐇ㦂࡛ࡣ㸧ࣈ࣮ࣜࣗࢫࢱ࣮ゅᗘධᑕࡉࢀࡓࣇ࢙࣒ࢺ⛊࣮ࣞࢨ࣮ࣃࣝࢫࡀᅛయ୰ࢆఏᦙࡍࡿ㐣⛬ࡢ㠀⥺ᙧගᏛຠᯝ࡟ࡼࡿࣃࣝࢫἼᙧኚ໬ࢆほࡋ࡚࠸ࡿࠋᮏ

ᡭἲࢆᐇ⿦ࡋࡓ⌮ㄽィ⟬ࡣᐇ㦂ࡢ᣺ࡿ⯙࠸ࢆࡼࡃ෌⌧ࡍࡿ⤖ᯝࢆᚓࡿࡇ࡜࡟ᡂຌࡋ࡚࠸ࡿࠋ

ᅗ 1㸸Maxwell+TDDFT ࣐ࣝࢳࢫࢣ࣮ࣝἲ࡟ࡼࡿࠊᩳࡵ᪉ྥ࡟ఏᦙࡍࡿ࣮ࣞࢨ࣮ࣃࣝࢫࡢ
ග㏱㐣ࢩ࣑࣮ࣗࣞࢩࣙࣥࡢᴫ␎ᅗ
(2) ࢢࣛࣇ࢓࢖ࢺⷧ⭷࡜ᙉ࣮ࣞࢨ࣮ࣃࣝࢫࡢ┦஫స⏝ࡢ➨୍ཎ⌮ࢩ࣑࣮ࣗࣞࢩࣙࣥ

ᅗ 2㸸(a)ィ⟬ࣔࢹࣝᴫ␎ࠊ(b)ྍ㣬࿴྾཰᮲௳ୗ࡟࠾ࡅࡿບ㉳㟁Ꮚ(㉥)ࠊ࣮࣍ࣝ(㟷)ࡢ k✵㛫ศᕸࢢࣛࣇ࢙࣭ࣥࢢࣛࣇ࢓࢖ࢺ࡞࡝ࡢᒙ≧≀㉁࡛ࡣࠊ஧ḟඖⓗ㟁Ꮚ≧ែᐦᗘࡢᏑᅾ࡟ࡼࡾࠊᕧ
኱࠿ࡘ㧗㏿࡞ྍ㣬࿴྾཰㸦ගᙉᗘ౫Ꮡࡢ྾཰⋡ኚ໬㸧࡞࡝ࡢ≉ᚩⓗ࡞㠀⥺ᙧගᏛ≉ᛶࡢᏑᅾࡀ▱ࡽࢀ࡚࠸ࡿࠋᮏ◊✲࡛ࡣࠊTDDFT ࢆࡶࡕ࠸ࡓࠊࢢࣛࣇ࢓࢖ࢺࠊ㸯ࠥ㸲ᒙࢢࣛࣇ࢙ࣥࠊᒙ
≧ࣜࣥࠊTiS2 ➼ࡢ஧ḟඖ≀㉁ࡢගᏛᛂ⟅ࡢ➨୍ཎ⌮ィ⟬࠿ࡽࠊ㸯㸮ࣇ࢙࣒ࢺ⛊࣮࢜ࢲ࣮ࡢ▷᫬㛫࡛⌧ࢀࡿྍ㣬࿴྾཰ࡢฟ⌧ࢆ☜ㄆࡋࡓࠋࡲࡓࠊᚋ㏙ࡢ࣐ࣝࢳࢫࢣ࣮ࣝィ⟬࡟ࡼࡿࠊࢢࣛ
- 85 -

─ 85 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩ࣇ࢓࢖ࢺ⤖ᬗෆࡢ࣮ࣞࢨ࣮ࣃࣝࢫఏᦙࠊ౵ධ῝ࡉ࡟࠶ࡽࢃࢀࡿගᙉᗘ౫Ꮡᛶࡢホ౯ࢆ⾜ࡗࡓࠋᮏ⌮ㄽணࡣࠊⅣ⣲ᮦᩱ࡟ᑐࡍࡿ࣮ࣞࢨ࣮ຍᕤࡢࢩ࣑࣮ࣗࣞࢩࣙࣥ࡬ࡢᛂ⏝ࡀᮇᚅࡉࢀࡿࠋ

㸦ࡇࢀࡽࡢᡂᯝࢆࡲ࡜ࡵࡓㄽᩥࡀ⌧ᅾᢞ✏‽ഛẁ㝵࡟࠶ࡿࠋ㸧 ཎᏊᒙࢆྵࡴⷧ⭷࡜ࣃࣝࢫගࡢ┦஫స⏝ࢆグ㏙ࡍࡿ༢୍✵㛫᱁Ꮚࢆ⏝࠸ࡓ࣐ࢡࢫ࢙࢘
ࣝ᪉⛬ᘧ࡜᫬㛫౫Ꮡᐦᗘỗ㛵ᩘἲࡢ⤫ྜࢩ࣑࣮ࣗࣞࢩࣙࣥ 㸦ᒣ⏣(ಇ)ࠊ㔝⏣ࠊ▮ⰼ㸧ᅗ 3㸸ཌࡉ 5nm ࡢ Si ⷧ⭷࡟㧗ᙉᗘගࣃࣝࢫࢆ↷ᑕࡍࡿᚤどⓗ Maxwell-TDDFT ィ⟬ࠋ(a)⏬㠃ୖ࡛ྑྥࡁ࡟㐍ࡴධᑕࣃࣝࢫ㸦ࣃࣝࢫᖜ 18 fs, ග᣺ືᩘ ႚȦ H9 ᙉᗘ I=5×1012
W/cm2㸧ࠋ(b) ཯ᑕἼ࡜㏱㐣Ἴࠋ㟷⥺ࡣ⥺ᙧᛂ⟅㡿ᇦࡢ⤖ᯝࢆࣇ࢓ࢡࢱ࣮ಸࡋࡓࡶࡢࠋ
ࣃࣝࢫࡢᚋ༙࡛㠀⥺ᙧ┦஫స⏝࡟ࡼࡿࣃࣝࢫᙧ≧ࡢኚ໬ࡀ☜ㄆ࡛ࡁࡿࠋ

ⷧ⭷࡟࠾ࡅࡿ㧗ḟ㧗ㄪἼⓎ⏕ࡸ㠀⇕ⓗ࡞࣮ࣞࢨຍᕤࡢࢩ࣑࣮ࣗࣞࢩࣙࣥࡣࠊ⌮Ꮫ࣭⏘ᴗ୧㠃࠿ࡽ⯆࿡࠶ࡿ◊✲ࢸ࣮࣐࡛࠶ࡿࠋࡋ࠿ࡋ࡞ࡀࡽࠊ2 ḟඖ≀㉁ࢆྵࡴᴟࡵ࡚ⷧ࠸ⷧ⭷࡟࠾ࡅࡿග࣭㟁Ꮚ┦஫స⏝ࢆ⪃࠼ࡿሙྜࠊ┦஫స⏝㡿ᇦࡀᴟ➃࡟⊃࠸ࡓࡵࠊୖグࡢࡼ࠺࡞㟁Ꮚ⣔࡜ග㟁☢ሙࡢ✵㛫ࢫࢣ࣮ࣝࢆศ㞳ࡍࡿ࣐ࣝࢳࢫࢣ࣮ࣝⓗ࡞グ㏙ࡣ㐺ᙜ࡛࡞࠸ࠋࡑࡇ࡛ᮏ◊✲࡛ࡣࠊ༢୍ࡢ✵㛫ࢫࢣ࣮࡛ࣝ㟁Ꮚ⣔࡜㟁☢ሙࢆ⤖ྜࡍࡿ᪂ᡭἲࢆ㛤Ⓨࡋࡓࠋᮏᡭἲࡣࠊග㟁☢ሙࡢࡓࡵࡢᚤどⓗ Maxwell ᪉⛬ᘧ࡜㟁Ꮚ⣔ࡢࡓࡵࡢ᫬㛫౫Ꮡ Kohn-Sham ᪉⛬ᘧࢆ⤖ྜࡋࠊඹ㏻ࡢᐇ✵㛫ࢢࣜࢵࢻୖ࡛ྠ᫬࡟᫬㛫Ⓨᒎࡉࡏࡿ➨୍ཎ⌮ィ⟬ἲ࡛࠶ࡿࠋගࡢᙉᗘࡸⷧ⭷ࡢཌࡉ࡟౫ࡽࡎග࣭㟁Ꮚ┦஫స⏝ࢆグ㏙࡛ࡁࡿࡓࡵࠊᮏᡭἲࡣࡇࡢၥ㢟࡟࠾ࡅࡿໟᣓⓗ࡞ᯟ⤌ࡳ࡜࡞ࡿࠋࡲࡓࠊⷧ⭷ࡀⷧ࠸ᴟ㝈࡜ཌ࠸ᴟ㝈ࡢሙྜ࡟ࡘ࠸࡚㆟ㄽࡋࠊࡑࢀࡒࢀࡢሙྜ࡟᭷ຠ࡞ᕧどⓗ㏆ఝἲࢆᵓ⠏ࡋࡓࠋ≉࡟ࠊཌ࠸ᴟ㝈ࡢᕧどⓗ㏆ఝἲࡣ࣐ࣝࢳࢫࢣ࣮ࣝ Maxwell+TDDFT ἲ࡟୍⮴ࡍࡿࠋලయⓗ࡟ࡣ㸪౛࠼ࡤ Si ⷧ⭷࡛ࡣ⭷ཌ࠾ࡼࡑ 5nm ࡛୧㏆ఝἲࡢ⤖ᯝࡀ࡯ࡰ୍⮴ࡋࠊࡑࢀࡼࡾࡶⷧ࠸ሙྜࡣⷧ⭷໬࡟ࡼࡿ㟁Ꮚᵓ㐀ኚ໬ࢆྲྀࡾධࢀࡓ㏆ఝἲࢆࠊཌ࠸ሙྜࡣග
ῶ⾶ࡢຠᯝࢆྲྀࡾධࢀࡓ㏆ఝἲ㸦࣐ࣝࢳࢫࢣ࣮ࣝἲ㸧ࢆ᥇⏝ࡍࢀࡤⰋ࠸ࡇ࡜ࡀࢃ࠿ࡗࡓࠋࡇ

- 86 -

─ 86 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩ࢀ࡟ࡼࡾࠊⷧ⭷ࡢග࣭㟁Ꮚ┦஫స⏝ࢆ⥙⨶ⓗ࡟グ㏙ࡍࡿࡇ࡜ࡀྍ⬟࡟࡞ࡗࡓࠋ௨ᚋࡣᮏ◊✲ࡢᡭἲࢆά⏝ࡋ࡚ⷧ⭷ࡢ㠀ㄪ࿴ග࣭㟁Ꮚ┦஫స⏝࡟㛵ࡍࡿᛂ⏝◊✲ࢆ㐍ࡵࡿணᐃ࡛࠶ࡿࠋ

ග㟁☢ሙ࣭㟁Ꮚ࣭᱁Ꮚ᣺ືࢆྠ᫬࡟グ㏙ࡍࡿከ㝵ᒙࢩ࣑࣮ࣗࣞࢩࣙࣥἲࡢ㛤Ⓨ࡜ࠊࢥࣄ࣮ࣞࣥࢺࣇ࢛ࣀࣥࡢ࣏ࣥࣉ࣭ࣉ࣮ࣟࣈศග࡬ࡢᛂ⏝㸦ᒣ⏣(⠜)ࠊ▮ⰼ㸧࣐ࣝࢳࢫࢣ࣮ࣝἲ࡟ MD ᶵ⬟ࢆຍ࠼ࡓࢩ࣑࣮ࣗࣞࢩࣙࣥࠊࡍ࡞ࢃࡕࠊග㟁☢Ἴࡢఏᦙ࡜➨୍ཎ⌮ศᏊືຊᏛࢆ࣐ࣝࢳࢫࢣ࣮ࣝࣔࢹࣝࡢᯟ⤌ࡳ࡛㐃❧ࡉࡏࡓ Maxwell + TDDFT + MD ἲࢆ㛤Ⓨࡋ࡚ SALMON ࡟ᐇ⿦ࡋࡓࠋࡇࡢィ⟬ᡭἲࢆ⏝࠸ࡿ࡜ࠊග㟁☢Ἴࡢ↷ᑕ࡟ጞࡲࡾࠊ≀㉁࡜ࡢ┦஫స⏝࡜࡜ࡶ࡟ගࡢఏᦙࠊᖸ΅ࠊ཯ᑕࠊ㏱㐣࡜࠸ࡗࡓ」㞧࡞ศගࣉࣟ
ࢭࢫ඲యࢆᐇ㦂⣔ࡑࡢࡲࡲ࡟ᶍೌࡋࡓ᫬㛫Ⓨᒎࢆ㏣㊧࡛ࡁࠊศගࢩࢢࢼࣝࢆ┤᥋ⓗ࡟෌⌧ࡍࡿࡇ࡜ࡀ࡛ࡁࡿࠋ
ᮏᡭἲࡢ᭱ึࡢ㐺⏝࡜ࡋ࡚ࠊࢥࣄ࣮ࣞࣥ
ࢺࣇ࢛ࣀࣥࡢ⏕ᡂ࡟㛵ࢃࡿ▐㛫ㄏᑟ࣐ࣛࣥ
ศග࡟ࡼࡿ࣏ࣥࣉ㸫ࣉ࣮ࣟࣈᐃࡢࢩ࣑࣮ࣗࣞࢩࣙࣥࢆ⾜ࡗࡓࠋྑᅗ࡟♧ࡍࡼ࠺࡟ࠊ
࣐ࢡࣟࢫࢣ࣮ࣝ㸦୍ḟඖࣔࢹࣝ㸧࡟࠾࠸࡚᫬㛫ᖜ 18 fs/1.55 eV (800 nm)ࡢ࣏ࣥࣉග࠾
ࡼࡧ㐜ᘏ᫬㛫 89.5 fs ࡢࣉ࣮ࣟࣈගࢆ┿✵㡿ᇦ࠿ࡽ≀㉁㡿ᇦ࡬ධᑕࡍࡿࠋࡇࡇ࡛ࡢ≀㉁㡿ᇦࡣ 15 nm ࡢ࣐ࢡࣟࢢࣜࢵࢻ 400 ಶ࠿ࡽ࡞ࡿ⭷ཌ 6 ȝP ࡢࢲ࢖ࣖࣔࣥࢻ⤖ᬗ࡛࠶ࡿࠋ
ࡇࢀࡽ࣐ࢡࣟࢢࣜࢵࢻྛࠎ࡟ᑐࡋ࡚ 8 ཎᏊ࠿ࡽᡂࡿ୍㎶ 3.567ύࡢࣘࢽࢵࢺࢭࣝ
㸦୕ḟඖ㸧ࢆ࣑ࢡࣟࢫࢣ࣮ࣝࡢ⣔㸦✵㛫ࢢࣜࢵࢻᩘ 163, k Ⅼᩘ 123, LDA ỗ㛵ᩘ㸧࡜ࡋ࡚㓄⨨ࡋࠊ୧ࢫࢣ࣮ࣝ࡜ࡶ᫬㛫้ࡳᖜ 0.002fs ࡛✚ศࡋࡓࠋᅗ 4㸸Maxwell + TDDFT + MD ࣐ࣝࢳࢫࢣ࣮ࣝ
ἲࡢᴫ␎ᅗࠊ࠾ࡼࡧ▐㛫ㄏᑟ࣐ࣛࣥศග࡟࠾

ࣂࣥࢻࢠࣕࢵࣉ࢚ࢿࣝࢠ࣮௨ୗ࡛ࡢ࣏ࣥ
ࣉග࡜ࡢ㠀ඹ㬆ᆺ┦஫స⏝࡟ࡼࡾཎᏊ᰾ࡢ
᣺ື㸦ගᏛࣇ࢛ࣀࣥ㸧ࡀㄏ㉳ࡉࢀ࡚࠸ࡿᵝࡅࡿ࣏ࣥࣉග↷ᑕ㐣⛬࡛ࡢࢥࣄ࣮ࣞࣥࢺࣇ࢛
ࣀࣥ⏕ᡂࡢ࣐ࢡ࣭࣑ࣟࢡࣟ୧ࢫࢣ࣮࡛ࣝࡢ᫬
㛫ⓎᒎࠋᏊࡀᚓࡽࢀࠊࡉࡽ࡟࣏ࣥࣉගࡢఏᦙ࡟కࡗ
- 87 -

─ 87 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩࡚఩┦ࡀ␗࡞ࡿࣇ࢛ࣀࣥࡀྛⅬ࡛ḟࠎ࡜⏕ࡌ࡚࠸ࡿࠊࡘࡲࡾࢥࣄ࣮ࣞࣥࢺࣇ࢛ࣀࣥࡢ⏕ᡂࡀ෌⌧ࡉࢀࡓ㸦ᅗ 4㸧ࠋ⥆ࡃࣉ࣮ࣟࣈගࣉࣟࢭࢫ࡛ࡣࠊࢥࣄ࣮ࣞࣥࢺࣇ࢛ࣀࣥ࡜ࡢ┦஫స⏝࡟ࡼࡾㄏᑟ࣐ࣛࣥἼࡀቑᖜࡋࠊ㏱㐣ࣉ࣮ࣟࣈࢩࢢࢼࣝࡀ෌⌧ࡉࢀࡓࠋࡇࢀࡽ୍㐃ࡢᥥീࡣᐇ㦂ࣉࣟࢭࢫࡢヲ⣽ࢆ᫂ࡽ࠿࡟ࡍࡿ࡜࡜ࡶ࡟ࠊࡼࡾṇ☜࡞㏱㐣ࢩࢢࢼࣝࡢ⌮ゎࢆ୚࠼ࡿࡇ࡜ࡀ࡛ࡁ
ࡓࠋ㔠ᒓࢼࣀ⢏Ꮚࡀ㸰ḟඖ㓄ิࡋࡓ࣓ࢱ⾲㠃ࡢගᛂ⟅㸦➉ෆࠊ㔝⏣ࠊ▮ⰼ㸧㏆ᖺ㔠ᒓࢼࣀ⢏Ꮚࢆ㸰ḟඖ㓄ิࡋࡓ࣓ࢱ⾲㠃ࡀὀ┠ࡉࢀ࡚࠸ࡿࠋ≉࡟ࠊ㔠ᒓࢼࣀ⢏Ꮚ㛫ࡢ㊥㞳㸦ࢠࣕࢵࣉ㸧ࢆࢧࣈ nm ࡲ࡛⦰ᑠࡉࡏࢠࣕࢵࣉ࡛ࡢ㧗࠸ගቑᙉࢆ฼⏝ࡍࡿࡇ࡜࡛ࠊ⮬↛⏺࡛ࡣぢࡽࢀ࡞࠸㧗࠸ᒅᢡ⋡ࢆᣢࡘ࣓ࢱ⾲㠃ࡀᚓࡽࢀࡿࡇ࡜ࡀᐇ㦂࡛ሗ࿌ࡉࢀࠊከࡃࡢ㛵ᚰࢆ㞟ࡵ࡚࠸ࡿࠋᮏ◊✲࡛ࡣTDDFT ࢆ⏝࠸ࠊࢧࣈ nm ࡢࢠࣕࢵࣉࢆᣢࡘ࣓ࢱ⾲㠃ࡢග≀ᛶゎᯒࢆ⾜ࡗࡓࠋࡲࡓࠊྂ඾㟁☢ẼᏛィ⟬ᶵ⬟ࢆ SALMON ࡟ᐇ⿦ࡋࠊẚ㍑ࢆ⾜ࡗࡓࠋ⤖ᯝࠊྂ඾㟁☢ẼᏛ࡛ࡣࢠࣕࢵࣉࡀᑠࡉ࠸⛬ගቑᙉࡀ㧗ࡲࡿࡢ࡟ᑐࡋࠊTDDFT ࡛ࡣࢠࣕࢵࣉ 0.4nm ௜㏆ࢆቃ࡟㔠ᒓ⏺㠃㛫࡟ࢺࣥࢿࣝ㟁ὶࡀὶࢀࠊගቑᙉࡀኻ
ࢃࢀࡿࡇ࡜ࢆ♧ࡋࡓ㸦ᅗ 5㸧ࠋࡇࢀ࡟ࡼࡾࠊ࣓ࢱ⾲㠃ࡢ㧗ᒅᢡ⋡໬タィࡢࡓࡵࡢ㔜せ࡞ᣦ㔪ࡀ᫂ࡽ࠿ᅗ 5㸸࣓ࢱ⾲㠃ࡢග྾཰⋡࡜࡞ࡗࡓࠋ 㔠ࢼࣀ⢏Ꮚ࣭ࢢࣛࣇ࢙ࣥ⣔ࡢගᛂ⟅㸦㔝⏣ࠊ㣤⏣㸦ศᏊ⛉Ꮫ◊✲ᡤ㸧㸧ග↷ᑕ᫬࡟㔠ࢼࣀ⢏Ꮚ࠿ࡽⓎ⏕ࡋࡓບ㉳㟁Ꮚ࡟ࡼࡿࢢࣛࣇ࢙ࣥࡢ㟁Ẽఏᑟࡢቑᙉࡀほࡉࢀ࡚࠸ࡿࡇ࡜࠿ࡽࠊ㔠ࢼࣀ⢏Ꮚ࡜ࢢࣛࣇ࢙ࣥ࠿ࡽ࡞ࡿ」ྜ⣔ࡣග㟁Ꮚࢹࣂ࢖ࢫ࡬ࡢᛂ⏝ࡀᮇᚅࡉࢀ࡚࠸ࡿ⣔࡛࠶ࡿࠋ㔠ࢼࣀ⢏Ꮚ࠿ࡽⓎ⏕ࡍࡿග㏆᥋ሙࡀ㟁Ẽఏᑟ࡟ᙳ㡪ࢆཬࡰࡍࡇ࡜⪃࠼ࡽࢀࡿࡀࠊࡇࡢ⣔࡟࠾ࡅࡿཎᏊ࡛ࣞ࣋ࣝࡢගບ㉳ࡢ⌮ゎ࡟ࡘ࠸࡚ࡣࡇࢀࡲ࡛⾜ࢃࢀ࡚࠸࡞
࠸ࠋࡑࡇ࡛⣔඲యࡢගᏛᛂ⟅ࡢ➨୍ཎ⌮ィ⟬ࢆ SALMON ࡛⾜ࡗࡓࠋ- 88 -

─ 88 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩ᅗࡣࠊࢢࣛࣇ࢙ࣥࡢᒙ࡟Ỉᖹ࡞ y ೫ගࡢගࢆ↷ᑕࡋࡓ᫬ࡢ㔠-ࢢࣛࣇ࢙ࣥ⣔ࡢࣃ࣮࣡ࢫ࣌ࢡࢺࣝ
࡛࠶ࡿࠋy ᪉ྥ࡟ࡣධᑕග࡜ྠࡌ࢚ࢿࣝࢠ࣮ (2.3eV) ࡢ⥺ᙧ࡞ᛂ⟅ࡢࡳࡀ⏕ࡌ࡚࠸ࡿࠋ୍᪉ࠊࢢࣛ
ࣇ࢙ࣥࡢᒙ࡟ᆶ┤࡞ z ᪉ྥ࡟ࡣࠊධᑕ࢚ࢿࣝࢠ࣮
ࡢ஧ಸ (4.6 eV) ࡢᛂ⟅ࡢࣆ࣮ࢡࡀぢ࡚࡜ࢀࡿ㸦ᅗ
6㸧ࠋࡇࢀࡣࠊ㏆᥋ሙගࡢ✵㛫ⓗ࡞㠀୍ᵝᛶ࡟⏤᮶ࡍࡿ࡜⪃࠼ࡽࢀࠊ࢚ࢳࣞࣥࢆෆໟࡋࡓ᭷ᶵ㔠ᒓ㘒య࡟ᑐࡋ࡚ྠᵝࡢ஧ಸἼⓎ⏕ࡀሗ࿌ࡉࢀ࡚࠸ࡿࠋ
ຍ࠼࡚ࠊ0 eV ㏆ഐ࡟ࡶࣆ࣮ࢡࡀᏑᅾࡍࡿ㸦ᅗ୰ II㸧ࠋࡇࢀࡣࠊ㔠࡜ࢢࣛࣇ࢙ࣥࡢ㛫ࡢගㄏ㉳㟁Ꮚ⛣ື࡜ᅗ 6㸸 㔠-ࢢࣛࣇ࢙ࣥ⣔࡟ y ೫ගࡢගࢆ↷ᑕࡋࡓ᫬ࡢ࢝ࣞࣥࢺࡢࣃ࣮࣡ࢫ࣌
ࢡࢺࣝࠋ࠸࠺ࠊ㔞ᏊຊᏛⓗ࡞┦஫స⏝࡛ᨭ㓄ࡉࢀࡿගᏛᛂ
⟅⌧㇟࡛࠶ࡿࡇ࡜ࡀ᫂ࡽ࠿࡟࡞ࡗࡓࠋග㏆᥋ሙࡢ✵㛫ⓗ࡞㠀୍ᵝ࡟╔┠ࡋࡓࡉࡽ࡞ࡿゎᯒࡣࠊ㏆᥋ሙගࢆ⏝࠸ࡿග㟁Ꮚࢹࣂ࢖ࢫࡢ㧗ᶵ⬟໬࡟⧅ࡀࡿ࡜ᮇᚅࡉࢀࡿࠋ ➨୍ཎ⌮ィ⟬ࢥ࣮ࢻ RSPACE ࡢᨵⰋ㸦ᑠ㔝㸧➨୍ཎ⌮ィ⟬ࢥ࣮ࢻ RSPACE ࡢఏᑟィ⟬ࡢ࣎ࢺࣝࢿࢵࢡ࡛࠶ࡗࡓ㟁ᴟ⮬ᕫ࢚ࢿࣝࢠ࣮ィ⟬㒊ศࢆᨵⰋࡋࡓࠋḈ஭-ᮡᾆἲࡢࡼ࠺࡟㒊ศⓗ࡟ᅛ᭷ゎࢆồࡵࡿ᪉ἲࢆ⏝࠸࡚㟁ᴟ⮬ᕫ࢚ࢿࣝࢠ࣮ࢆィ⟬ࡍࡿሙྜࠊ⮬ᕫ࢚ࢿࣝࢠ࣮ࡢせ⣲࡟ᛴᓧ࡞࢚ࣂࢿࢵࢭࣥࢺἼࡲ࡛ྲྀࡾ㎸ࡴᚲせࡀ࠶ࡿࠋࡋ࠿ࡋࠊ࿘ᅇ✚ศ᫬࡟౑⏝ࡍࡿ␯⾜ิࢆಀᩘ⾜ิ࡜ࡍࡿ㐃❧᪉⛬ᘧࢯࣝࣂࡢィ⟬ࢥࢫࢺࡣࠊࣈࣟࢵ࣍ಀᩘࡢ⤯ᑐ್ࡢᑐᩘ࡟ᑐࡋࠊ2 ஌࡟ẚ౛ࡋ࡚ቑ኱ࡍࡿࡇ࡜ࡀၥ㢟࡛࠶ࡗࡓࠋ௒
ᖺᗘࡣࠊ࿘ᅇ✚ศࡢ✚ศ㡿ᇦࢆ」⣲ᖹ㠃ୖ࡛ࣜࣥࢢ≧࡟ศ๭ࡍࡿ᪉ἲࢆ㛤Ⓨࡋࡓࠋࡇࡢ᪉ἲ
࡟ࡼࡾࠊ⦆ࡸ࠿࡞࢚ࣂࢿࢵࢭࣥࢺἼ࡟ᑐࡋ࡚ࡣࠊᑡ࡞࠸ィ⟬ࢥࢫࢺ࡛ィ⟬࡛ࡁࡿࡓࡵࠊᚑ᮶
ἲ࡟ᑐࡋ࡚᭱኱࡛ 6 ಸࡢ㧗㏿໬ࡀྍ⬟࡟࡞ࡗࡓࠋࡇࡢ᪉ἲࢆ⏝࠸࡚ࠊ࣮࢝࣎ࣥࢼࣀࢳ࣮ࣗࣈ
ࡢ」⣲ࣂࣥࢻᵓ㐀ࢆィ⟬ࡋࠊᨵⰋἲࡢィ⟬ຠ⋡࡜⢭ᗘࡢ㧗ࡉࢆᐇドࡋࡓࠋ- 89 -

─ 89 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩❅໬࢔ࢽ࣮ࣝᚋࡢ SiC/SiO2 ⏺㠃ཎᏊᵓ㐀ࡢ᥈⣴㸦ᑠ㔝㸧
SiC ࡣࠊḟୡ௦ࣃ࣮࢚࣡ࣞࢡࢺࣟࢽ
ࢡࢫࢹࣂ࢖ࢫ⏝ࡢࢳࣕࢿࣝᮦᩱ࡜ࡋ
࡚ᮇᚅࡉࢀ࡚࠸ࡿࡶࡢࡢࠊMOSFETࡢ࢟ࣕࣜ࢔⛣ືᗘࡀ SiC ࣂࣝࢡࡼࡾ
ࡶ኱ᖜ࡟ప࠸ࡇ࡜ࡀᮏ᱁ᬑཬ࡬ࡢㄢ
㢟࡜࡞ࡗ࡚࠸ࡿࠋNO ࢔ࢽ࣮ࣝ࡟ࡼࡗ
࡚⛣ືᗘࡀྥୖࡍࡿࡇ࡜ࡀศ࠿ࡗ࡚
࠸ࡿࡀࠊ࢔ࢽ࣮ࣝ࡟ࡼࡗ࡚ᑟධࡉࢀ
ࡓ N ࡢᙺ๭ࡸ⏺㠃࡟ N ࡀධࡗࡓཎᏊ

ᵓ㐀ࡣ⌧ᅾࡲ࡛᫂ࡽ࠿࡟࡞ࡗ࡚࠸࡞

ᅗ 7㸸NO ࢔ࢽ࣮ࣝᚋࡢ SiC/SiO2 ⏺㠃ཎᏊᵓ㐀ࠋ(ᕥ)࠸ࠋඹྠ◊✲ࢆ⾜࠺⏘⥲◊ࡢඹྠ◊❅໬⏺㠃ࠋ(ྑ)㓟໬⏺㠃ࠋ㟷⌫ࠊ㉥⌫ࠊ⥳⌫ࠊⲔ⌫✲ࢢ࣮ࣝࣉࡀ⾜ࡗࡓᐇ㦂࡟ࡼࡿ࡜ࠊ

ࡣࠊSiࠊOࠊNࠊC ཎᏊࠋ⏺㠃ࡢ 0.5nm ⛬ᗘࡢ㡿ᇦ࡟ N ࡀᒁᅾࡋ࡚࠸ࡿࡇ࡜ࡀศ࠿ࡗ࡚࠸ࡿࡀࠊN ࡀ

⾲ 1㸸(㓟)❅໬⏺㠃ࡢᙧᡂ࢚ࢿࣝࢠ࣮(eV/(3x1)unit)ࠋ
❅໬⏺㠃⏺㠃ࡢᇶᯈഃ࡟࠸ࡿࡢ࠿ SiO2 ഃ࡟࠸ࡿࡢ࠿ศ࠿ࡗ࡚࠸࡞࠸ࠋ௒ᖺᗘࡣࠊᇶ

㓟❅໬⏺㠃

h㠃

k㠃

h㠃

k㠃

ᯈഃ࡟ N ࡀᒁᅾࡍࡿ࡜௬ᐃࡋ࡚ࠊ⏺

⤖ᬗࣔࢹࣝ

+0.64

+1.02

+1.13

+1.65

㠃ࡢཎᏊᵓ㐀ࢆㄪ࡭ࡓࠋࡑࡢ⤖ᯝࠊᅗ

⏺㠃ࣔࢹࣝ

0.00

+0.38

0.00

+0.40

7 ࡢࡼ࠺࡟⏺㠃➨୍ᒙ࡟ N ཎᏊࡀᤄධࡋࡓᵓ㐀࡟⏺㠃Ḟ㝗‽఩ࡣ⏕ᡂࡉࢀ࡞࠸ࡇ࡜ࠊN ཎᏊࡣᇶᯈෆ㒊ࡼࡾࡶ⏺㠃➨୍ᒙ࡟Ꮡᅾ
ࡍࡿ᪉ࡀᏳᐃ࡛࠶ࡿࡇ࡜ࡀศ࠿ࡗࡓࠋࡲࡓࠊࡇࡢሙྜࡢ N ཎᏊ㠃ᐦᗘࡣᐇ㦂⤖ᯝ࡜▩┪ࡋ࡞࠸ࠋࡉࡽ࡟ࠊNO ࢔ࢽ࣮ࣝࢆࡋ࡞࠸ SiC/SiO2 ⏺㠃࡛ࡣࠊh 㠃࡜ k 㠃ࡢ 2 ✀㢮ࡢ⏺㠃ࡢᙧᡂ࢚ࢿࣝࢠ࣮ᕪࡀᩘ meV/unit ࡋ࠿࡞ࡃࠊ୧᪉ࡀฟ⌧ࡍࡿࡇ࡜࡟ࡼࡾఏᑟᖏ➃ࡀᦂࡽࡂ࢟ࣕࣜ࢔ᩓ
஘ࡀ㉳ࡇࡿࠋ୍᪉ࠊ⾲ 1 ࡟♧ࡍࡼ࠺࡟ࠊ(㓟)❅໬⏺㠃ࡣ h 㠃ࡢᙧᡂ࢚ࢿࣝࢠ࣮ࡀ 0.4 eV/unit ⛬ᗘపࡃࠊh 㠃⏺㠃ࡀඃඛⓗ࡟ᙧᡂࡉࢀࡿࡓࡵࠊNO ࢔ࢽ࣮ࣝ࡟ࡼࡾ⛣ືᗘపୗࡢཎᅉ࡟࡞ࡾ࠺
ࡿఏᑟᖏ➃ࡢᦂࡽࡂࢆᢚ࠼ࡽࢀࡿࡇ࡜ࡀศ࠿ࡗࡓࠋ

- 90 -

─ 90 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩㖡㓟໬≀㉸ఏᑟయ࡟࠾ࡅࡿࣛࢩࣗࣂ┦஫స⏝࡜⮬Ⓨⓗእ㒊㟁ὶ౪⤥≧ែ㸦ᑠἨࠊ┿㘠㸧ᅗ 8㸸㖡㓟໬≀ CuO2 㠃࡟Ꮡᅾࡍࡿ 2㸲ࡢࢫࣆࣥ 㸦ᕥ㸧ࠊࢫࣆࣥㄏ㉳࣮ࣝࣉ㟁ὶ㸦୰ኸ㸧ࠊ࢚ࢿࣝࢠ࣮ࡢእ㒊㟁ὶ౫Ꮡᛶ㸦ྑ㸧ࠋM (A)ࡣᕳࡁᩘ㸯(-1)ࡢࢫࣆࣥ

ࠊm (a)ࡣᕳࡁᩘ

㸯(-1)ࡢ࣮ࣝࣉ㟁ὶࢆ⾲ࡍࠋእ㒊㟁ὶ JEX ࡣ୰ኸࡢᅗ࡛ࠊ⥳Ⰽࡢ▮༳࡛⾲ࡉࢀ࡚࠸ࡿࠋྑᅗ
ࡀ♧ࡍࡼ࠺࡟ࠊእ㒊㟁ὶ JEX ࡀࢮ࡛ࣟ࡞࠸್ࡢ࡜ࡇࢁ࡛࢚ࢿࣝࢠ࣮ࡀ᭱ᑠ್ࢆྲྀࡗ࡚࠸ࡿࠋ
ࡇࢀࡣࠊࡇࡢ್ࡢእ㒊㟁ὶࡀ⮬Ⓨⓗ࡟ὶࢀࡿࡇ࡜ࢆព࿡ࡍࡿࠋ

ࣛࢩࣗࣂᆺ┦஫స⏝ࡀᏑᅾࡍࡿሙྜࠊእ㒊࠿ࡽࡢ㟁ὶࡢ౪⤥ࢆྍ⬟࡜ࡍࡿቃ⏺᮲௳ࢆᣢࡘ
⣔࡛ࡣࠊ⮬Ⓨⓗ࡟㟁ὶࡀ౪⤥ࡉࢀࡿ≧ែࡀ⏕ࡌࡿࡇ࡜ࢆ✺ࡁṆࡵࡓࠋᅗ 8 ࡟ィ⟬౛ࢆ♧ࡍࠋᕥᅗࡢࡼ࠺࡟㸰㸲ಶࡢࢫࣆࣥ

ࡀᏑᅾࡍࡿ⣔࡟ࠊ୰ኸᅗࡢ⥳Ⰽ࡛♧ࡋࡓ▮༳ࡢࡼ࠺࡟እ㒊㟁ὶࢆ౪⤥ࡋࡓሙྜࢆ⪃࠼ࡿࠋࡇࡢ᫬ࠊ୰ኸᅗ࡟♧ࡍࡼ࠺࡟ࠊࢫࣆࣥ
ࣥ࡟ᑐᛂࡋ㸰㸲ಶࡢࢫࣆㄏ㉳࣮ࣝࣉ㟁ὶࡀ⏕ࡌࡿࠋィ⟬࡛ࡣࠊ㠃࡟ᆶ┤࡞㟁ሙᡂศࢆᣢࡘࣛࢩࣗࣂ┦஫స⏝ࡀࠊ୰ᚰࡢ┤㏆࡟Ꮡᅾࡍࡿ࡜ࡋ࡚࠸ࡿࠋࡇࡢ᫬ࠊྑᅗࡀ♧ࡍࡼ࠺࡟ࠊእ㒊㟁ὶࡀࢮ࡛ࣟ࡞࠸≧ែࡢ᪉ࡀࠊእ㒊㟁ὶࡀࢮ࡛ࣟ࠶ࡿ≧ែࡼࡾࡶ࢚ࢿࣝࢠ࣮ࡀపࡃ࡞ࡗ࡚࠸ࡿࠋࡇࢀࡣࠊ⮬Ⓨⓗ࡟እ㒊࠿ࡽࡢ㟁ὶ౪⤥ࡀ㉳ࡇࡿࡇ࡜ࢆព࿡ࡋࠊࡇࡢ㟁ὶࡣᐇ㦂࡛ほࡉࢀ࡚࠸ࡿ㉸ఏᑟ㟁ὶࢆㄝ᫂ࡍࡿࠋࡇࢀࡲ࡛ࠊࡇࡢࡼ࠺࡞≧ែࢆ⌮ㄽⓗ࡟ィ⟬ࡋࡓ౛ࡣ࡞ࡃࠊ㉸ఏᑟ◊✲࡟࠾ࡅࡿ୍ࡘࡢ⏬ᮇ࡜࡞ࡿ⌮ㄽⓗ࡞⤖ᯝ࡛࠶ࡿ࡜⪃࠼ࡽࢀࡿࠋ

- 91 -

─ 91 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩ࢫࣆࣥ ㄏ㉳࣮ࣝࣉ㟁ὶࢆ㔞Ꮚࣅࢵࢺ࡜ࡋࡓ㔞Ꮚࢥࣥࣆ࣮ࣗࢱ࣮㸸surface code ࢆᐇ⌧ࡍࡿ࢔࣮࢟ࢸࢡࢳ࣮ࣕ࡟㛵ࡍࡿ◊✲㸦ᑠἨࠊ┿㘠㸧ᅗ 9㸸surface code ࢆᐇ⌧ࡍࡿࢫࣆࣥ ㄏ㉳࣮ࣝࣉ㟁ὶࢆ㔞Ꮚࣅࢵࢺ࡜ࡍࡿ㔞Ꮚࢥࣥࣆ࣮ࣗࢱ
࣮ࡢ࢔࣮࢟ࢸࢡࢳ࣮ࣕࡢ౛㸦㸶㔞Ꮚࣅࢵࢺ⣔㸧ࠋྛࠎࡢ㔞Ꮚࣅࢵࡣࠊ㸲ࡘ⤌ࡢࢫࣆࣥㄏ㉳࣮ࣝࣉ㟁ὶࡼࡾ࡞ࡿࠋQ ࡣࢹ࣮ࢱࣅࢵࢺࢆ⾲ࡋࠊX ࡜ Z ࡀ࢚࣮ࣛࡢࢩࣥࢻ࣮࣒ࣟ ᐃ࡟฼⏝ࡍࡿ㔞Ꮚࣅࢵࢺ࡛࠶ࡿࠋ㔞Ꮚࣅࢵࢺ㛫ࡢ⤖ྜࡣࠊእ㒊㟁ὶࢆ㸦㉥ࠊ㯮ࡢࣛ࢖ࣥ࡟ἢࡗ࡚㸧౪⤥ࡍࡿࡇ࡜࡟ࡼࡾ⾜࠺ࠋࢫࣆࣥㄏ㉳࣮ࣝࣉ㟁ὶࡣࢺ࣏ࣟࢪ࢝ࣝ࡟ಖㆤࡉࢀ࡚࠾ࡾࠊࡑࡢ㟁ὶࡢ᪉ྥࢆ㸰‽఩࡜ࡋ࡚㔞Ꮚࣅࢵࢺࢆసࡿࡇ࡜ࡀ࡛ࡁࡿࠋᐇ㝿࡟ࡣࠊ࠸ࡃࡘ࠿ࡢ࣮ࣝࣉ㟁ὶࢆࡦ࡜ࡲ࡜ࡲࡾ࡜ࡋ࡚
୍ࡘࡢ㔞Ꮚࣅࢵࢺ࡜ࡋࡓ᪉ࡀࠊ㒔ྜࡀࡼࡃࠊᡃࠎࡣࠊ㸲ࡘ⤌ࡢ࣮ࣝࣉ㟁ὶ࡛㸯㔞Ꮚࣅࢵࢺࢆ
సࡿሙྜࢆ◊✲ࡋ࡚࠸ࡿࠋ㔞Ꮚࣅࢵࢺ㛫ࡢ⤖ྜࡣእ㒊㟁ὶࡢ౪⤥࡟ࡼࡾ On-Off ࡀྍ⬟࡛࠶ࡾࠊࡑࢀࢆ฼⏝ࡍࢀࡤࠊࢼࣀࢧ࢖ࢬ࡛ surface code ࢆᐇ⌧ࡍࡿ࢔࣮࢟ࢸࢡࢳ࣮ࣕࡀྍ⬟࡟࡞ࡿࠋ- 92 -

─ 92 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩ᡃࠎࡣࠊ㸶㔞Ꮚࣅࢵࢺ⣔࡛ᅗ 9 ࡢࡼ࠺࡞࢔࣮࢟ࢸࢡࢳ࣮ࣕࢆ⪃ᐹࡋ࡚࠸ࡿࠋィ⟬㔞ࡀ࠿࡞ࡾ኱ࡁࡃ࡞ࡾࠊࢩ࣑࣮ࣗࣞࢩࣙࣥࢆ⾜࠺ࡢ࡟᫬㛫ࡀ࠿࠿ࡾࡍࡂࠊ⌧ᅾࡲ࡛ࡢ࡜ࡇࢁලయⓗ࡞⤖ᯝࢆฟࡏ࡚࠸࡞࠸ࠋ௒ᚋࠊࣔࢹࣝࢆ⡆⣲໬ࡋࠊィ⟬ࢆຠ⋡໬ࡍࡿᚲせࡀ࠶ࡿࠋ㉥እ⥺ᙉ࣮ࣞࢨ࣮ሙ࡟࠾ࡅࡿ㓟⣲ศᏊ㟁㞳㐣⛬ࡢไᚚ㸦ࢺࣥ㸧ᡃࠎࡀ㛤Ⓨࡋࡓ FFT ࡟ࡼࡾ᪂ࡋ࠸᫬㛫౫Ꮡᐦᗘỗ㛵ᩘィ⟬᪉ἲࢆࢫ࣮ࣃ࣮ࢥࣥࣆ࣮ࣗࢱ࣮
㸦Oakforest-PACS [OFP]㸧࡟⛣᳜ࡋࠊࡑࡢィ⟬᪉ἲ࡛㉥እ⥺ᙉ࣮ࣞࢨ࣮ሙ࡟࠾ࡅࡿ㓟⣲ศᏊ㟁㞳㐣⛬ࢆㄪ࡭ࡓࠋ≉࡟㟁㞳☜⋡࡜㌾ X-⥺࡜㉥እ⥺ᙉ࣮ࣞࢨ࣮ሙ೫ගྥࡁ࡜ࡢ౫Ꮡᛶࡸ஧ࡘࡢ
ࣃࣝࢫࡢ᫬㛫㐜ᘏ࡜ࡢ㛵ಀࢆゎ᫂ࡋࡓࠋᡃࠎࡢィ⟬࡛࢔࣓࣮ࣜ࢝ࣟࣞࣥࢫ࣭ࣂ࣮ࢡ࣮ࣞᅜ❧◊✲ᡤ࡛ࡢᐇ㦂⤖ᯝࢆゎ㔘ࡋࡓࠋᮏ◊✲ࡣᅜ㝿ඹྠ◊✲ࡢᡂᯝ࡜ࡋ࡚㸪Physical Review A ࡟Ⓨ⾲ࡋࡓࠋ㔜Ỉ⣲ศᏊゎ㞳㐣⛬࡟࠾ࡅࡿ㟁Ꮚ┦㛵ࡢᐤ୚㸦ࢺࣥ㸧᪂ࡋ࠸ィ⟬᪉ἲ࡛ࠊ▷ࣃࣝࢫ㌾ X࣮⥺࣮ࣞࢨ࣮࡟ࡼࡾࠊ㔜Ỉ⣲ศᏊ㟁㞳࡟క࠺ゎ㞳㐣⛬࡟ࡘ࠸࡚ㄪ࡭ࡓࠋᅗࡢࡼ࠺࡟ࠊ༢㟁Ꮚ㏆ఝࡢィ⟬࡜ከ㟁Ꮚࡢィ⟬⤖ᯝ࡜࢔࣓ࣜ࢝ࡢᐇ㦂ࢢ࣮ࣝࣉࡢほ ⤖ᯝ࡜ẚ࡭࡚ࠊ㧗࠸ບ㉳≧ែ࡟࠾ࡅࡿ㟁Ꮚ┦㛵ࡢᐤ୚ࢆ᫂ࡽ࠿࡟࡞ࡗࡓࠋ≉࡟᫬㛫㐜ᘏࡢᡭἲ࡛ࠊ㟁Ꮚ┦㛵࡜ཎᏊ࢖࢜ࣥ㛫㊥㞳ࡢ㛵ಀࢆึࡵ࡚᫂ࡽ࠿࡟࡞ࡗࡓࠋᮏ◊✲ࡣከᅜᅜ㝿ඹྠ◊✲ࡢᡂᯝ࡜ࡋ࡚㸪Physical Review A ࡟Ⓨ⾲ࡋࡓࠋᅗ 10㸸 㔜Ỉ⣲ศᏊ㌾ X ⥺྾཰࡟క࠺ゎ㞳㐣⛬- 93 -

─ 93 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩ᙉ┦㛵㟁Ꮚ⣔࡟࠾ࡅࡿບ㉳≧ែ࣭࣮ࣞࢨ࣮ㄏ㉳≧ែࡢ◊✲㸦๓ᓥ㸧పḟඖᙉ┦㛵㟁Ꮚ⣔ࡢ⌮ㄽᶍᆺࡢ୍✀࡛࠶ࡿ࢖࢜ࣥ
ᛶࣁࣂ࣮ࢻᶍᆺࡢືⓗ㟁Ⲵᵓ㐀ᅉᏊࢆཝᐦᑐゅ໬࡞1

U/t=20, V/t=0, '/t=2, H/t=0.01, N=16, PBC

N(k,Z)
4(x10 )

࡝࡟ࡼࡾᩘ್ⓗ࡟ㄪ࡭ࠊᮏ᮶ࡣ㟁Ⲵບ㉳≧ែࢆほ※ࡢࢫ࣌ࢡࢺࣝࣆ࣮ࢡࡀ⌧ࢀࡿࡇ࡜ࢆぢฟࡋࠊཝᐦ
ゎ➼ࡢゎᯒィ⟬࡜ࡢẚ㍑࠿ࡽ≉࡟ 2-spinon singlet ࡜Z/tࡍࡿ㔞࡛࠶ࡿືⓗ㟁Ⲵᵓ㐀ᅉᏊ࡟ࢫࣆࣥບ㉳≧ែ㉳
0.5࿧ࡤࢀࡿບ㉳≧ែࡀᙉ࠸ࢫ࣌ࢡࢺࣝᙉᗘࢆ᭷ࡍࡿࡇ
࡜ࢆ᫂ࡽ࠿࡟ࡋࡓ㸦ᅗ 11㸧ࠋࡲࡓࢫࣆࣥࣇࣛࢫࢺࣞ
࣮ࢩࣙࣥ⣔࡛࠶ࡿࢪࢢࢨࢢࣁࣂ࣮ࢻᲓᏊᶍᆺ࡟࣮ࣞ
ࢨ࣮ගࢆ↷ᑕࡋࡓሙྜ⏕ࡌࡿࣇࣟࢣ≧ែࡢゎᯒ࠿ࡽ

0
0

1

k/S

2

ᐇຠⓗ㣕ࡧ⛣ࡾ✚ศࡢᢚไ࡟ࡼࡿගㄏ㉳┦㌿⛣ࡀ㉳ᅗ 11㸸࢖࢜ࣥᛶࣁࣂ࣮ࢻᶍᆺ࡟࠾ࡅࡿ㟁ࡇࡾ࠺ࡿࡇ࡜ࢆཝᐦᑐゅ໬ィ⟬࡟ࡼࡾ♧ࡋࡓࠋⲴືⓗᵓ㐀ᅉᏊ N(k,Z)ࠋ

ᩍ⫱
༤ኈㄽᩥ
ᒾ℩ ⁠

Development and application of first-principles real-space transport calculationsಟኈㄽᩥฟཱྀ Ὀ㈨ ࣮ࣞࢨ࣮ሙ୰ࡢࣁࣂ࣮ࢻᲓᏊᶍᆺ࡟࠾ࡅࡿࣇࣟࢣ≧ែࡢゎᯒᯘ⏣ ఙ᫂ ༙ᑟయࢥࣄ࣮ࣞࣥࢺࣇ࢛ࣀࣥ⏕ᡂ࡟࠾ࡅࡿࣉࣛࢬࣔࣥຠᯝᇼᕝ ೺㛗ࡉࢤ࣮ࢪࢆ⏝࠸ࡓ࿘ᮇ⣔ࡢ㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫィ⟬༞ᴗㄽᩥᒾ℩ ᝆ㤿 1 ḟඖ࢖࢜ࣥᛶࣁࣂ࣮ࢻᶍᆺࡢືⓗ㟁Ⲵᵓ㐀ᅉᏊ࡟ᑐࡍࡿప࢚ࢿࣝࢠ࣮
᭷ຠᶍᆺ࡟ࡼࡿゎᯒ㓇஭ ㈗⩏ ࢺ࣏ࣟࢪ࢝ࣝ⤯⦕య࡟࠾ࡅࡿ୙⣧≀ຠᯝዟ⏣ ᝆᕼ ࢥࣄ࣮ࣞࣥࢺࣇ࢛ࣀࣥ⏕ᡂ࡟࠾ࡅࡿ㐣Ώⓗࣉࣛࢬ࣭ࣔࣥࣇ࢛ࣀࣥ┦஫స⏝᳃ཱྀ ኱ᚿ Su-Schrieffer-Heeger ᶍᆺ࡟࠾ࡅࡿࣇࣟࢣ≧ែࡢゎᯒཷ㈹ࠊእ㒊㈨㔠ࠊ▱ⓗ㈈⏘ᶒ➼ཷ㈹
࡞ࡋ- 94 -

─ 94 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩

እ㒊㈨㔠
1.

JST CRESTࠕග࣭㟁Ꮚ⼥ྜ➨୍ཎ⌮ィ⟬ࢯࣇࢺ࢙࢘࢔ࡢ㛤Ⓨ࡜ᛂ⏝ࠖࠊ▮ⰼ୍ᾈࠊ௦
⾲ࠊ2016-2021 ᖺᗘࠊ37200 ༓෇㸦2018 ᖺᗘ┤᥋⤒㈝㸧

2.

࣏ࢫࢺி㔜Ⅼㄢ㢟㸵ࠕḟୡ௦ࡢ⏘ᴗࢆᨭ࠼ࡿ᪂ᶵ⬟ࢹࣂ࢖ࢫ࣭㧗ᛶ⬟ᮦᩱࡢ๰ᡂࠖࢧ
ࣈㄢ㢟 Bࠕග࣭㟁Ꮚ⼥ྜࢹࣂ࢖ࢫࠖࠊ▮ⰼ୍ᾈࠊศᢸࠊ2016-2019 ᖺᗘࠊ15208 ༓෇
㸦2018 ᖺᗘ┤᥋⤒㈝㸧

3.

Q-LEAP ඛ➃࣮ࣞࢨ࣮࢖ࣀ࣮࣋ࢩࣙࣥᣐⅬ ࠕḟୡ௦࢔ࢺ⛊࣮ࣞࢨ࣮ග※࡜ඛ➃ィᢏ⾡ࡢ㛤Ⓨࠖࠊ▮ⰼ୍ᾈࠊ3170 ༓෇㸦2018 ᖺᗘ┤᥋⤒㈝㸧

4.

᪥ᮏᏛ⾡᣺⯆఍ࠊ⛉◊㈝ᇶ┙◊✲㸦B㸧ࠕ➨୍ཎ⌮ィ⟬࡟ᇶ࡙ࡃᴟ㝈ࣃࣝࢫග࡜≀㉁ࡢ┦஫స⏝ࡢゎ᫂ࠖࠊ▮ⰼ୍ᾈࠊ௦⾲ࠊ2015-2018 ᖺᗘࠊ2300 ༓෇㸦2018 ᖺᗘ┤᥋⤒㈝㸧

5.

ඹྠ◊✲⤒㈝ࠊᰴᘧ఍♫ IHIࠊࠕ᫬㛫౫Ꮡ➨୍ཎ⌮ゎᯒ࡟ࡼࡿࣇ࢙࣒ࢺ⛊࣮ࣞࢨ࡜≀㉁࡜ࡢ┦஫స⏝࡟㛵ࡍࡿ◊✲ࠖࠊ▮ⰼ୍ᾈࠊ450 ༓෇㸦2018 ᖺᗘ┤᥋⤒㈝㸧

6.

᪥ᮏᏛ⾡᣺⯆఍ࠊ⛉◊㈝ᇶ┙◊✲(B) ࠕ኱つᶍ➨୍ཎ⌮ࢫࣆࣥ㍺㏦ࢩ࣑࣮ࣗࣞࢱࡢ㛤Ⓨ࡜㠉᪂ⓗࢹࣂ࢖ࢫ⏝⏺㠃ᵓ㐀ࡢタィࠖࠊᑠ㔝೔ஓࠊ௦⾲ࠊ2018 ᖺࠊ3,300 ༓෇

7.

⟃Ἴ኱Ꮫࠊ⟃Ἴ኱Ꮫ࣭DAAD ࣃ࣮ࢺࢼ࣮ࢩࢵࣉ࣭ࣉࣟࢢ࣒ࣛࠊᑠ㔝೔ஓࠊ௦⾲ࠊ2018
ᖺࠊ150 ༓෇ࠊࠕ኱つᶍ≀㉁࣭ࢹࣂ࢖ࢫタィࢩ࣑࣮ࣗࣞࢩࣙࣥࢆ┠ᣦࡋࡓ➨୍ཎ⌮ィ⟬ࢥ࣮ࢻࡢ㛤Ⓨࠖ

8.

Ẹ㛫௻ᴗࠊᏛ⾡ᣦᑟࠊᑠ㔝೔ஓࠊ100 ༓෇.

9.

᪥ᮏᏛ⾡᣺⯆఍ࠊ◊✲ᣐⅬᙧᡂ஦ᴗࠊᑠ㔝೔ஓࠊศᢸࠊ2016 ᖺࠊ400 ༓෇ࠊࠕ༙ᑟ
య㞟✚ࢹࣂ࢖ࢫྥࡅ஧ḟඖ㟁Ꮚ࣭ࢫࣆࣥᮦᩱ◊✲ᣐⅬࠖ

10. ᪥ᮏᏛ⾡᣺⯆఍ࠊ⛉◊㈝ᇶ┙◊✲(C) ࠕ㸰Ⰽ෇೫ග࣮ࣞࢨ࣮ሙ࡟࠾ࡅࡿཎᏊ࣭ศᏊ㟁㞳㐣⛬ࡢゎ᫂࡜ไᚚࠖࠊ௠ ᬡẸࠊ௦⾲ࠊ2018 ᖺࠊ650 ༓෇ࠊ▱ⓗ㈈⏘ᶒ࡞ࡋ◊✲ᴗ⦼(1) ◊✲ㄽᩥA) ᰝㄞ௜ࡁㄽᩥ
1.

M. Noda, S.A. Sato, Y. Hirokawa, M. Uemoto, T. Takeuchi, S. Yamada, A. Yamada, Y.
Shinohara, M. Yamaguchi, K. Iida, I. Floss, T. Otobe, Kyung-Min Lee, K. Ishimura, T. Boku,
George F. Bertsch, K. Nobusada, K. Yabana, "SALMON: Scalable Ab-initio Light–Matter- 95 -

─ 95 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩
simulator for Optics and Nanoscience", Computer Physics Communications. Volume 235, 356(2019).
2.

T. Otobe, Y. Shinohara, S.A. Sato, K. Yabana, "Theory for Electron Excitation in Dielectrics
under an Intense Linear and Circularly Polarized Laser Fields", J. Phys. Soc. Jpn. 88, 024706(2019).

3.

A. Yamada, K. Yabana, "Energy transfer from intense laser pulse to dielectrics in timedependent density functional theory", Eur. Phys. J. D, (2019) 73: 87.

4.

M. Uemoto, Y. Kuwabara, S. A. Sato, and K. Yabana, "Nonlinear polarization evolution using
time-dependent density functional theory", J. Chem. Phys. 150, 094101 (2019).

5.

S. Yamada, M. Noda, K. Nobusada, and K. Yabana, "Time-dependent density functional
theory for interaction of ultrashort light pulse with thin materials", Phys. Rev. B 98, 245147(2018)

6.

A. Yamada, K. Yabana, "Multiscale time-dependent density functional theory for a unified
description of ultrafast dynamics: Pulsed light, electron, and lattice motions in crystalline
solids", Phys. Rev. B, accepted.

7.

I. Floss, C. Lemell, K. Yabana, J. Burgdorfer, "Incorporating decoherence into solid-statetime-dependent density functional theory", Phys. Rev. B, accepted.

8.

T. Yatsui, S. Okada, T. Takemori, T. Sato, K. Saichi, T. Ogameoto, S. Chiashi, S. Maruyama,
M. Noda, K. Yabana, K. Iida, K. Nobusada, "Enhanced photo-sensitivity in a Si photodetector
using a near-field assisted excitation", Comm. Phys., accepted.

9.

T. Takeuchi, T. Sako, K. Nobusada, "Light-dressed states under intense optical near fields",
Phys. Rev. A 98, 053440 (2018).

10. M. Noda, K. Iida, M. Yamaguchi, T. Yatsui, K. Nobusada, "Direct Wave Vector Excitationin an Indirect Band Gap Semiconductor of Silicon with an Optical Near-Field", Phys. Rev.
Applied 11, 044053 (2019). 
11. K. Iida, M. Noda, K. Nobusada, "Photoinduced Electron Transfer at the Interface between
Heterogeneous Two-Dimensional Layered Materials", JOURNAL OF PHYSICALCHEMISTRY C.122, 37, 21651-21658, DOI: 10.1021/acs.jpcc.8b05684 (2018).
12. K. Iida, M. Noda, K. Nobusada, "Photoinduced Electron Transfer at the Interface between
Heterogeneous Two-Dimensional Layered Materials", JOURNAL OF PHYSICALCHEMISTRY C, 122, 37, 21651-21658 (2018).
13. K. Takagi, T. Ono, "First-principles study on leakage current caused by oxygen vacancies at
HfO2/SiO2/Si interface", Jpn. J. Appl. Phys. 57(6) 066501 1-4 (2018).

- 96 -

─ 96 ─

筑波大学 計算科学研究センター 平成 30 年度 年次報告書
14. S. Iwase, Y. Futamura, A. Imakura, T. Sakurai, S. Tsukamoto, T. Ono, "Contour integral
method for obtaining the self-energy matrices of electrodes in electron transport calculations",
Phys. Rev. B 97(19) 195449 1-15 (2018).
15. S. Tsukamoto, T. Ono, S. Iwase, S. Blügel, "Complex band structure calculations based on the
overbridging boundary matching method without using Green's functions", Phys. Rev. B
98(19) 195422 1-19 (2018).
16. T. Harashima, Y. Hasegawa, S. Kaneko, M. Kiguchi, T. Ono, T. Nishino, "Highly
Reproducible Formation of a Polymer Single-Molecule Junction for a Well-Defined Current
Signal", Angew. Chem. in press.
17. T. Ono, "DFT calculation for oxidation reaction of SiC(0001)", Mater. Sci. Forum, accepted.
18. P. Ranitovic, F. P. Sturm, X. M. Tong, T. W. Wright, D. Ray, I. Zalyubovskya, N. Shivaram,
A. Belkacem, D. Slaughter, Th. Weber, "Attosecond coherent control of oxygen dissociation
by XUV-IR laser fields using three-dimensional momentum imaging", Phys. Rev. A 98,
013410:1:11 (2018).
19. S. Borbely, X.-M. Tong, S. Nagele, J. Feist, I. Brezinov, F. Lackner, L. Nagy,1 K. Tokesi,andJ. Burgdorfer, " Electron correlations in the antiproton energy-loss distribution in He ", Phys.
Rev. A 98, 012707:1:12 (2018).
20. L. Martin, R. Y. Bello, C. W. Hogle, A. Palacios, X. M. Tong, J. L. Sanz-Vicario, T. Jahnke,
M. Schöffler, R. Dörner, Th. Weber, F. Martín, H. C. Kapteyn, M. M. Murnane, and P.
Ranitovic, "Revealing the role of electron-electron correlations by mapping dissociation ofhighly excited D2+ using ultrashort XUV pulses ", Phys. Rev. A 97, 062508 (2018).
21. X. M. Tong, "Photoelectron angular distribution of atoms in pulsed XUV and IR fields", Phy.
Rev. A, accepted.
22. D. Manabe and H. Koizumi, "Magnetic field induced charge order in cuprate superconductors:
and explanation by spin-vortex-induced loop currents", J. Phys.: Conf. Ser. 1148, 012009(2018).
23. D. Manabe and H. Koizumi, "Supercurrent generation by spin-twisting itinerant motion ofelectrons", J. Supercond. Nov. Magn. 32, 2303-2312, (2019).
24. Y. Komaki, Y. Iwase, S. Yanagimatsu, Y. Muta, N. Maeshima, and K. Hino, "Dynamicalcharge structure factor of a one-dimensional ionic Hubbard model in the low-energy region",
J. Phys. Soc. Jpn. (2019) accepted.
25. Y. Watanabe, K. Hino, N. Maeshima, H. Petek, M. Hase, "Ultrafast asymmetric Rosen-Zenerlike coherent phonon responses observed in silicon", Phys. Rev. B 99, 174304 (2019).

- 97 ─ 97 ─⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩B) ᰝㄞ↓ࡋㄽᩥ
1.

A. Yamada, K. Yabana, "First-Principles Electron Dynamics Simulation Study of HighIntensity Laser Irradiation on Crystal Systems: Photon Energy Dependent Energy Transfer",
Proceedings of XXI International Conference on Ultrafast Phenomena 2018, 205, 04020(2019).

2.

M. Uemoto, K. Yabana, S.A. Sato, Y. Hirokawa, T. Boku, "A first-principles simulation
method for ultrafast nano-optics", Proceedings of XXI International Conference on Ultrafast
Phenomena 2018, 205, 04023 (2019).

3.

S. Yamada, M. Noda, K. Nobusada, and K. Yabana, "First-principles method for propagationof ultrashort pulsed light in thin films", Proceedings of XXI International Conference on
Ultrafast Phenomena 2018, 205, 01003 (2019).

4.

B. Buades, A. Picón, I. León, N.D. Palo, S.L. Cousin, C. Cocchi, E. Pellegrin, J. H. Martin, S.
Mañas-Valero, E. Coronado, T. Danz, C. Draxl, M. Uemoto, K. Yabana, M. Schultze, S. Wall,
J. Biegert, "Attosecond-resolved petahertz carrier motion in semi-metallic TiS2", arXiv:
1808.06493.

5.

᳜ᮏග἞ࠊ▮ⰼ୍ᾈࠊ"Maxwell+TDDFT ࣐ࣝࢳࢫࢣ࣮ࣝィ⟬ࡢࡓࡵࡢ ᩳࡵ᪉ྥගධ
ᑕࡢྲྀࡾᢅ࠸࡟ࡘ࠸࡚"ࠊ➨㸰㸷ᅇග≀ᛶ◊✲఍ㄽᩥ㞟ࠊ205-208 (2018)

6.

X. Gao and X. M. Tong, "Photoabsorption of atoms in a strong elliptical laser field", submit
to ICPEAC2019.

7.

X. M. Tong and N. Toshima, "Abnormal photoelectron angular distribution of Aratoms inpulsed XUV and IR laser fields", submit to ICPEAC2019.

8.

H. Koizumi, "Theory of Supercurrent generation in BCS Superconductors", arXiv:1810.125.

9.

S. Borbely, X. M. Tong, et al., "Energy loss of p and pbar in He: electron correlation effects",
submit to ICPEAC2019.

(2) ᅜ㝿఍㆟Ⓨ⾲A) ᣍᚅㅮ₇
1.

K. Yabana, "Ab-initio simulations for ultrashort laser-pulse irradiation on nanomaterials ",SPIE Defense + Commercial Sensing 2018, Orlando, Florida,USA, April15 , 2018

2.

K. Yabana, M. Uemoto, S.A. Sato, Y. Hirokawa, T. Boku, "Ab-initio large-scale simulation
for initial stage of laser damage in transparent nano-materials", 3rd Smart Laser Processing
Conference 2018, Pacifico Yokohama, April 24-26, 2018

- 98 -

─ 98 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩3.

K. Yabana, "Practical Aspects of TDDFT Calculations", TDDFT School and SALMON
Hands-on Seminar, Univ. Tsukuba, Nov. 11-12, 2018

4.

K. Yabana, "First-Principles Simulations for Extreme Light-Matter Interaction ", 50th Reimei
Workshop on Universal Physics in Many-Body Quantum Systems - From atoms to Quarks,
Ibaraki Quantum Beam Research Center, Tokai, Dec. 12-14, 2018

5.

K. Yabana, "First-principles calculation for propagation of strong laser pulse with dielectrics
International Symposium on Ultrafast Electronic and Structural Dynamics", Tohoku
University, Sendai, March7-8, 20196.

M. Uemoto, S. A. Sato, Y. Hirokawa, T. Boku and K. Yabana, "Maxwell+TDDFT Ab initio
Multiscale Simulation and Application to Nano-optics", International Symposium on Ab Initio
Electron Dynamics Simulations 2018 (AIEDS18), Tsukuba, Japan, Nov. 16, 20187.

A. Yamada, K. Yabana, "Maxwell + Nonadiabatic ab initio MD Multi-Scale Simulation andApplication to Impulsive Stimulated Raman Scattering Spectroscopy", International
Symposium on Ab Initio Electron Dynamics Simulations 2018 (AIEDS18), Tsukuba, Japan,
Nov. 16, 20188.

S. Yamada, M. Noda, K. Nobusada, K. Yabana, "Microscopic and Macroscopic descriptions
for interaction of ultrashort light pulse with thin materials", International Symposium on Ab
Initio Electron Dynamics Simulations 2018 (AIEDS18), Tsukuba, Japan, Nov. 16, 20189.

M. Uemoto, "Ab-initio large-scale computational approach for ultrafast dynamics in NanoOptics", International Workshop on Massively Parallel Programming for Quantum Chemistry
and Physics 2019, RIKEN R-CCS, Jan. 16, 2019

10. T. Ono, "Evolution of ab-initio calculation based on real-space finite-difference method for
massively parallel computers", International Workshop on Massively Parallel Programmingfor Quantum Chemistry and Physics 2019, Kobe, Japan, January 15-17, 2019B) ୍⯡ㅮ₇
1.

K. Yabana, M. Uemoto, S.A. Sato, Y. Hirokawa, T. Boku, "A first-principles simulation
method for ultrafast nano-optics", XXI International Conference on Ultrafast Phenomena,
Hamburg, Germany. July 15-20, 2018 (Poster)2.

M. Uemoto and K. Yabana, "Ab-initio simulation for propagation of ultrashort laser pulse insolids" SPIE Photonics Europe, Strasbourg, France, Apr.24, 2018 (Oral)

3.

M. Uemoto, S. A. Sato, Y. Hirokawa, T. Boku, K. Yabana, "Ab-initio large-scalecomputational approach for ultrafast dynamics in nano-structures", EXCON2018, Nara, Japan,
Jul. 9, 2018 (Oral)- 99 -

─ 99 ─

⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩
4.

Atsushi Yamada, Kazuhiro Yabana, "First Principle Electrons Dynamics Simulation Study ofHigh Intensity Laser Irradiation on Crystal Systems: Photon Energy Dependent Energy
Transfer", XXI International Conference on Ultrafast Phenomena, Germany Hamburg, July
2018 (Poster)5.

S. Yamada, M. Noda, K. Nobusada, and K. Yabana, "First-principles method for propagationof ultrashort pulsed light in thin films", XXI International Conference on Ultrafast Phenomena,
Hamburg, Germany, July 19, 2018 (Poster)6.

K. Yabana, M. Uemoto, S.A. Sato, Y. Hirokawa, T. Boku, "Ab-initio multiscale simulation
method for ultrafast nano-optics,15th Int. Conf. on Near-Field Optics", The 15th International
Conference of Near Field Optics Nanophotonics and Related Techniques, Troyes, France, Aug.
26-31, 2018 (Poster)7.

M. Noda, M. Yamaguchi, K. Iida and K. Nobusada , " First principles calculations for wave
vector excitations of silicon induced by optical near fields", The 15th International Conferenceof Near Field Optics Nanophotonics and Related Techniques, Troyes, France, Aug. 26-31,
2018 (Poster)8.

T. Takeuchi and K. Nobusada, "Electronic States Dressed up in an Optical Near Field: Optical
Responses Induced by Spatial Symmetry and Asymmetry", The 15th International Conferenceof Near Field Optics Nanophotonics and Related Techniques, Troyes, France, Aug. 26-31,
2018 (Poster)9.

A. Yamada, K. Yabana, " First-Principles Electron Dynamics Simulation Study of HighIntensity Laser Irradiation on Crystal Systems: Pulse Frequency Dependent Energy Transfer",
International Symposium on Ab Initio Electron Dynamics Simulations, Tsukuba, Japan, Nov.
14, 2018 (Poster)

10. M. Uemoto, Y. Kuwabara, S. A. Sato and K. Yabana, "Spatio-Temporal Analysis of Nonlinear
Optical Responses by Time-Dependent Density Functional Theory", International Symposium
on Ab Initio Electron Dynamics Simulations, Tsukuba, Japan, Nov. 14, 2018 (Poster)
11. T. Takeuchi and K. Yabana, "Optical Properties of Metallic Nanoparticle Arrays by TDDFT",International Symposium on Ab Initio Electron Dynamics Simulations, Tsukuba, Japan, Nov.
14, 2018 (Poster)
12. M. Noda, K. Iida, M. Yamaguchi, T. Yatsui and K. Nobusada, "Direct wave vector excitationsof silicon induced by optical near fields", International Symposium on Ab Initio Electron
Dynamics Simulations, Tsukuba, Japan, Nov.14, 2018 (Poster)- 100 -

─ 100 ─⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩
13. S. Yamada, M. Noda, K. Nobusada, K. Yabana, "Comprehensive theoretical framework forlight-matter interaction in thin materials based on TDDFT ", CSW2019, Ryogoku, Tokyo,
Japan, Jan. 16, 2019 (Poster)
14. T. Takeuchi and K. Yabana, "Optical Responses of a Metasurface Consisting of Metallic
Nanoparticles", CSW2019, Ryogoku, Tokyo, Jan. 16, 2019 (Poster)
15. M. Uemoto, K. Yabana, "Large-scale ab-initio simulation for nano-optics based on timedependent density functional theory", The 1st R-CCS International Symposium, Kobe, Japan,
Feb. 18, 2019 (Poster)
16. M. Noda, K. Iida, M. Yamaguchi, K. Ishimura, T. Yatsui, K. Nobusada and K. Yabana ,"Massively-parallel first-principles calculations for near field optics: wave vector excitations
in silicon", The 1st R-CCS International Symposium, Kobe, Japan, Feb. 18, 2019 (Poster)
17. Atsushi Yamada and Kazuhiro Yabana, "Maxwell + First-Principles TDDFT-MD Multi-Scale
Simulation and Application to Impulsive Stimulated Raman Scattering Spectroscopy", APS
March Meeting 2019, Boston, USA, March, 2019 (Oral)
18. M. Uemoto and K. Yabana, "Maxwell+TDDFT multiscale simulation for optical response of
nanomaterials", APS March Meeting 2019, Boston, USA, March 5, 2019 (Oral)
19. S. Yamada, M. Noda, K. Nobusada, and K. Yabana, "Microscopic and macroscopic MaxwellTDDFT descriptions for light-matter interaction in thin materials", APS March Meeting 2019,
Boston, USA, March 5, 2019 (Oral)
20. M. Noda, K. Iida, M. Yamaguchi, K. Ishimura, T. Yatsui, K. Nobusada, K. Yabana,"Massively-parallel time-dependent density functional theory calculations for optical nearfield excitations in silicon", APS March Meeting 2019, Boston, USA, March 5,2019 (Oral)
21. T. Ono, "Density functional study on functionality of nanoscale devices", JSPS Core to Core
workshop, Cambridge, UK, April 16-18, 2018
22. T. Ono, "Evolution of ab-initio transport calculation scheme based on real-space method",
Workshop on UT/DAAD partnership program "Development of first-principles calculation
codes for large scale simulations targeting materials and device design", Tsukuba, Japan, April
26, 2018
23. T. Ono, S. Tsukamoto, "Improvement of wave-function-matching technique for large-scale
first-principles electron-transport calculation", H30 ᖺᗘ ࣏ࢫࢺࠕிࠖ㔜Ⅼㄢ㢟㸦㸵㸧 ➨3 ᅇ CDMSI ◊✲఍, Tokyo, Japan, July 19-20, 201824. T. Ono, "DFT calculation for electronic structure of SiC/SiO2 after nitridization", European
Conference on Silicon Carbide and Related Materials 2018, Birmingham, UK, September 26, 2018
- 101 -

─ 101 ─⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩
25. T. Ono, "DFT Study on Atomic and Electronic Structures of SiC/SiO2 after NO Annealing",
49th IEEE Semiconductor Interface Specialists Conference, San Diego, USA, December 6-8,
2018
26. A. Hashmi, K. Nakanishi, T. Ono, "Graphene and h-BN based symmetric and non-symmetricmagnetoresistive junctions", 19th International Workshop on Computational Physics andMaterial Science: Total Energy and Force Methods 2019, Italy, January 9-11, 2019
27. X. M. Tong, "Theoretical Studies on Antiproton Captured by H and He atoms", Workshop to
discuss PUMA experiment and its future possibilities, Osaka University, Aug. 24, 201828. H. Koizumi, "Charge order in cuprate superconductors: effect of Rashba spin-orbit interaction",
XXIVth International Symposium on the Jahn-Teller Effect, Santander, Spain, June 24-29,2019
29. H. Koizumi, "Reformulating supercurrent generation in superconductors", 12th International
Conference on Materials and Mechanisms of Superconductivity and High Temperature
Superconductors, Beijing, China, August 19-24, 201830. H. Koizumi, "Superconducting state as an energy minimal state under external current feeding:
A story of gauge potential from Maxwell to Berry", ⟃Ἴ኱Ꮫ࣮࢚ࢪࣥࣂࣛ኱Ꮫ ྜྠ࣮࣡ࢡࢩࣙࢵࣉ, Edinburgh, UK, December3-4, 201831. H. Koizumi, "Error correctable architecture for quantum computers using spin-vortex-induced
loop current qubits", LBNL/CRD-7VXNXED&&60HHWLQJ%HUNHOH\86$0DUFKí
32. DB Esry et al., "Comparing the performance of time-dependent-Schr" odinger-equation
solvers for the 800-nm, one-electron-atom, strong-field problem", 49th Annual Meeting of the
APS Division of Atomic, Molecular and Optical Physics, Lauderdale, FL, USA, May 28-June
1, 2018C) ࢭ࣑ࢼ࣮➼1.

▮ⰼ୍ᾈࠊ"Ab-initio description for propagation of extreme light pulse in solids: Recent
progresses"ࠊ࢘࢕࣮ࣥᕤ⛉኱Ꮫ㸦࣮࢜ࢫࢺࣜ࢔㸧
ࠊ2019 ᖺ 3 ᭶ 20 ᪥

2.

▮ⰼ୍ᾈࠊ"Ab-initio description for propagation of extreme light pulse in solids: Recent
progresses"ࠊࢢ࣮ࣛࢶ኱Ꮫ㸦࣮࢜ࢫࢺࣜ࢔㸧ࠊ2019 ᖺ 3 ᭶ 25 ᪥

3.

▮ⰼ୍ᾈࠊ"Ab-initio description for propagation of extreme light pulse in solids: Recent
progresses"ࠊ࣐ࢵࢡࢫࣉࣛࣥࢡ≀㉁ᵓ㐀ືຊᏛ◊✲ᡤ㸦ࢻ࢖ࢶ㸧ࠊ2019 ᖺ 3 ᭶ 27 ᪥

4.

ᑠἨ⿱ᗣࠊ"External current as a coupler between spin vortex induced loop current qubits"ࠊ
Federal University of RondoniaࠊPorto Velho㸦ࣈࣛࢪࣝ㸧ࠊ2019 ᖺ 3 ᭶ 27 ᪥- 102 -

─ 102 ─⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩(3) ᅜෆᏛ఍࣭◊✲఍Ⓨ⾲A) ᣍᚅㅮ₇
1.

▮ⰼ୍ᾈࠊ"➨୍ཎ⌮ィ⟬ග࣭≀㉁⛉Ꮫࡢ๰ᡂ"ࠊගᴟ㝈➨㸳ᅇ㡿ᇦ఍㆟ࠊ᯽ࡢⴥ࢝ࣥ
ࣇ࢓ࣞࣥࢫࢭࣥࢱ࣮ࠊ2018 ᖺ 4 ᭶ 21 ᪥

2.

▮ⰼ୍ᾈࠊ"㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫࡢ➨୍ཎ⌮ィ⟬ࢆᕠࡗ࡚"ࠊග࡜ࢼࣀ≀㉁ࡢ┦஫స⏝㸸ศᏊ⛉Ꮫࡢᮍ᮶࡟ྥࡅ࡚ࠊᒸᓮࢥࣥࣇ࢓ࣞࣥࢫࢭࣥࢱ࣮ࠊ2018 ᖺ 6 ᭶ 10 ᪥

3.

▮ⰼ୍ᾈࠊ"㧗ᙉᗘ㉸▷ࣃࣝࢫග࡜ㄏ㟁యࡢ┦஫స⏝ࢆグ㏙ࡍࡿ➨୍ཎ⌮ィ⟬"ࠊBRL
ࢭ࣑ࢼ࣮ࠊNTT ≀ᛶ⛉Ꮫᇶ♏◊✲ᡤࠊ2018 ᖺ 8 ᭶ 20 ᪥

4.

▮ⰼ୍ᾈࠊ"ㄏ㟁యࡢ㉸㧗㏿ගᛂ⟅ࠥ➨୍ཎ⌮ィ⟬࠿ࡽࡢ࢔ࣉ࣮ࣟࢳࠥ"ࠊ࣮ࣞࢨ࣮Ꮫ
఍Ꮫ⾡ㅮ₇఍ࢩ࣏ࣥࢪ࣒࢘ࠕᅛయ࡟࠾ࡅࡿ࢔ࢺ⛊࣭ᙉගᏊሙ⛉Ꮫࡢ᭱๓⥺ࠊᮾᾏ኱Ꮫ
㧗㍯࢟ࣕࣥࣃࢫࠊ2019 ᖺ 1 ᭶ 13-14 ᪥

5.

▮ⰼ୍ᾈࠊ"ᅛయ㉸㧗㏿⌧㇟࡟ᑐࡍࡿᩘ್ᐇ㦂ᡭἲࡢ㛤Ⓨ࡜ᛂ⏝"ࠊ᪥ᮏගᏛ఍ගἼࢩ
ࣥࢭࢩࢫ◊✲ࢢ࣮ࣝࣉ◊✲఍ࠕගࡢ⤯ᑐ఩┦ไᚚ࡜ศගィ࣭≀㉁᧯స࡬ࡢᛂ⏝ࠖࠊᮾி኱Ꮫ⏕⏘ᢏ⾡◊✲ᡤࠊ2019 ᖺ 2 ᭶ 12 ᪥
6.

▮ⰼ୍ᾈࠊ≀㉁⛉Ꮫศ㔝࡟࠾ࡅࡿ㧗ᙉᗘࣃࣝࢫගࢆ⏝࠸ࡓ◊✲ࡢ⌧≧࡜ᒎᮃࠥ⌮ㄽ࣭ィ⟬≀⌮࠿ࡽࡢどⅬࠥ ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍ࢩ࣏ࣥࢪ࣒࢘ࠕࢳ࣮ࣕࣉࣃࣝࢫ
ቑᖜἲࡢᜠᜨࠖ஑ᕞ኱Ꮫࠊ2019 ᖺ 3 ᭶ 14-17 ᪥B) ࡑࡢ௚ࡢⓎ⾲
1.

▮ⰼ୍ᾈࠊ"ỗ⏝ග⛉Ꮫ➨୍ཎ⌮ィ⟬ࢯࣇࢺ࢙࢘࢔ SALMON ࡢ㛤Ⓨ࡜ᛂ⏝"ࠊH30 ᖺᗘ࣏ࢫࢺࠕிࠖ㔜Ⅼㄢ㢟㸦㸵㸧➨㸱ᅇ CDMSI ◊✲఍ࠊᮾி኱Ꮫࠊ2018 ᖺ 7 ᭶ 19-20
᪥㸦ཱྀ㢌㸧

2.

᳜ᮏග἞ࠊ▮ⰼ୍ᾈࠊ"➨୍ཎ⌮㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫィ⟬࡟ࡼࡿ ࢼࣀࣇ࢛ࢺࢽࢡࢫࢩ࣑
࣮ࣗࣞࢩࣙࣥ"ࠊ3 ᅇ CDMSI㸦࣏ࢫࢺࠕிࠖ㔜Ⅼㄢ㢟㸦7㸧㸧ࢩ࣏ࣥࢪ࣒࢘ࠊᮾி኱Ꮫࠊ
2018 ᖺ 7 ᭶ 19 ᪥㸦ཱྀ㢌㸧

3.

㔝⏣┿ྐࠊ㣤⏣೺஧ࠊಙᐃඞᖾࠊ"⾲㠃-㔠ࢡࣛࢫࢱ࣮」ྜ⣔࡟࠾ࡅࡿගㄏ㉳㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫ"ࠊ➨ 3 ᅇ CDMSI㸦࣏ࢫࢺࠕிࠖ㔜Ⅼㄢ㢟㸦㸵㸧㸧ࢩ࣏ࣥࢪ࣒࢘ࠊᮾி኱Ꮫࠊ
2018 ᖺ 7 ᭶ 19-20 ᪥㸦ཱྀ㢌㸧

4.

᳜ᮏග἞ࠊ▮ⰼ୍ᾈࠊ"➨୍ཎ⌮㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫィ⟬࡟ࡼࡿ༙ᑟయᚤ⣽ᵓ㐀ࡢᩳ᪉ྥගఏᦙࢩ࣑࣮ࣗࣞࢩࣙࣥ"ࠊ᪥ᮏ≀⌮Ꮫ఍ 2018 ᖺ⛅Ꮨ኱఍ࠊྠᚿ♫኱Ꮫࠊ2018 ᖺ
9 ᭶ 10 ᪥㸦ཱྀ㢌㸧

5.

ᒣ⏣ಇ௓ࠊ㔝⏣┿ྐࠊಙᐃඞᖾࠊ▮ⰼ୍ᾈࠊ "ⷧ⭷࣭⾲㠃࡟࠾ࡅࡿගఏᦙࡢᐇ᫬㛫➨୍ཎ⌮ࢩ࣑࣮ࣗࣞࢩࣙࣥ"ࠊ᪥ᮏ≀⌮Ꮫ఍ 2018 ᖺ⛅Ꮨ኱఍ࠊྠᚿ♫኱Ꮫࠊி⏣㎶ࠊ
2018 ᖺ 9 ᭶ 10 ᪥㸦ཱྀ㢌㸧
- 103 -

─ 103 ─

筑波大学 計算科学研究センター 平成 30 年度 年次報告書

6.

山田篤志、矢花一浩、"瞬間誘導ラマン分光の Maxwell/TDDFT/MD マルチスケール
シミュレーション－ダイヤモンドにおけるコヒーレントフォノンのポンプープロー
ブ分光シグナルの解析―"、第 79 回応用物理学会秋季学術講演会、名古屋、2018 年
9 月 21 日(口頭)7.

山田篤志、矢花一浩、" Maxwell + TDDFT + MD マルチスケールシミュレーションの開発および瞬間誘導ラマン分光におけるコヒーレントフォノンとシグナルの計算への適用" 、 分子シミュレーション討論会、産業総合研究所、2018 年 11 月 29 日（口頭）8.

植本光治、矢花一浩、"Maxwell+TDDFT マルチスケール計算のための 斜め方向光入射の取り扱いについて"、第 29 回光物性研究会、II-51、京都大学宇治おうばくプラ
ザ、2018 年 12 月 8 日（口頭）9.

山田篤志、矢花一浩、"Maxwell + TDDFT + MD マルチスケールシミュレーションの開発および瞬間誘導ラマン分光におけるコヒーレントフォノンへの適用"、CREST 次
世代フォトニクス領域会議、秋葉原、2018 年 12 月 12 日（ポスター）

10. 山田俊介、野田真史、信定克幸、矢花一浩、"薄膜における光・物質相互作用のための微視的および巨視的理論"、CREST 次世代フォトニクス領域会議、秋葉原 2018 年
12 月 12 日（ポスター）
11. 竹内嵩、矢花一浩、"第一原理計算による微小金属周期列の光物性解析"、CREST 次
世代フォトニクス領域会議、秋葉原、2018 年 12 月 12 日（ポスター）
12. 植本光治、桑原有輝、佐藤俊介、矢花一浩、"TDDFT による非線形光学応答の時空間
空間解析"、 ポスト「京」重点課題（７）「次世代の産業を支える新機能デバイス・
高性能材料の創成(CDMSI）」第 4 回シンポジウム、柏、2018 年 12 月 17 日（ポスター）
13. 野田真史、飯田健二、信定克幸、"表面-金クラスター複合系における光誘起電子ダイ
ナミクス", ポスト「京」重点課題（7）「次世代の産業を支える新機能デバイス・ 高
性能材料の創成(CDMSI）」第 4 回シンポジウム、柏、2018 年 12 月 17 日（ポスター）
14. 植本光治、"第一原理電子ダイナミクス計算に基づくナノフォトニクスシミュレーシ
ョン"、MI2I マテリアルズ探索グループ拡大合同 Working「ナノテクノロジーにおけるマテリアルズ・インフォマティクス・ネットワーク」、浜松、2019 年 2 月 17 日（口頭）
15. 山田篤志、矢花一浩、"コヒーレントフォノンとプローブ光シグナルの位相差の理論
解析およびシミュレーションによる検証"、第 66 回応用物理学会春季学術講演会、東京工業大学、2019 年 3 月 9 日(口頭)- 104 ─ 104 ─⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩
16. ➉ෆᔞࠊ▮ⰼ୍ᾈࠊ"᫬㛫౫Ꮡᐦᗘỗ㛵ᩘἲ࡟ࡼࡿᚤᑠ㔠ᒓ࿘ᮇ㓄ิࡢග≀ᛶゎᯒ"ࠊ
➨ 66 ᅇᛂ⏝≀⌮Ꮫ఍᫓ᏘᏛ⾡ㅮ₇఍ࠊᮾிᕤᴗ኱Ꮫࠊ2019 ᖺ 3 ᭶ 10 ᪥㸦ཱྀ㢌㸧
17. ᒣ⏣⠜ᚿࠊ▮ⰼ୍ᾈࠊ"Maxwell+TDDFT+MD ࣐ࣝࢳࢫࢣ࣮ࣝࢩ࣑࣮ࣗࣞࢩࣙࣥࡢ㛤Ⓨ࠾ࡼࡧ▐㛫ㄏᑟ࣐ࣛࣥศග࡟࠾ࡅࡿ࣏ࣥࣉ㸫ࣉ࣮ࣟࣈศග࡬ࡢ㐺⏝"ࠊ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍(2019 ᖺ᫓Ꮨ኱఍)ࠊ஑ᕞ኱Ꮫࠊ2019 ᖺ 3 ᭶ 15 ᪥㸦ཱྀ㢌㸧
18. ᳜ᮏග἞ࠊ▮ⰼ୍ᾈࠊ"Maxwell+TDDFT ࣐ࣝࢳࢫࢣ࣮ࣝィ⟬࡟ࡼࡿࢼࣀࣇ࢛ࢺࢽࢡࢫ
ࢩ࣑࣮ࣗࣞࢩࣙࣥ"ࠊ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍(2019 ᖺ᫓Ꮨ኱఍)ࠊ஑ᕞ኱Ꮫࠊ
2019 ᖺ 3 ᭶ 15 ᪥㸦ཱྀ㢌㸧
19. ᒣ⏣ಇ௓ࠊ㔝⏣┿ྐࠊಙᐃඞᖾࠊ▮ⰼ୍ᾈࠊ"ⷧ⭷࡜ࣃࣝࢫගࡢ┦஫స⏝࡟ᑐࡍࡿໟ
ᣓⓗ➨୍ཎ⌮ィ⟬᪉ἲࡢᵓ⠏"ࠊ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍(2019 ᖺ᫓Ꮨ኱఍)ࠊ஑
ᕞ኱Ꮫࠊ2019 ᖺ 3 ᭶ 15 ᪥㸦ཱྀ㢌㸧
20. ᘅᕝ♸ኴࠊ"㟁ᏊືຊᏛ࢔ࣉࣜࢣ࣮ࢩࣙࣥ SALMON ࡢྛ᭱ඛ➃ࣉࣟࢭࢵࢧ࡬ࡢᐇ⿦
≧ἣ"ࠊ࣏ࢫࢺࠕிࠖ㔜Ⅼㄢ㢟㸦㸵㸧ࠕḟୡ௦ࡢ⏘ᴗࢆᨭ࠼ࡿ᪂ᶵ⬟ࢹࣂ࢖ࢫ࣭ 㧗ᛶ⬟ᮦᩱࡢ๰ᡂ(CDMSI㸧ࠖ➨ 4 ᅇࢩ࣏ࣥࢪ࣒࢘ࠊ༓ⴥࠊ2018 ᖺ 12 ᭶ 17 ᪥㸦ཱྀ㢌㸧
21. ᘅᕝ♸ኴࠊᮔὈ♸ࠊ▮ⰼ୍ᾈࠊ"AVX-512 Intrinsics ࡛ᐇ⿦ࡉࢀࡓࢫࢸࣥࢩࣝィ⟬ࡢ
Scalable Vector Extension ࡬ࡢᒎ㛤"ࠊ➨ 168 ᅇ HPC ◊✲఍ࠊ Vol. 2019-HPC-168 No.
4ࠊ▼ᕝࠊ2019 ᖺ 3 ᭶ 5 ᪥㸦ཱྀ㢌㸧
22. ᑠ㔝೔ஓࠊ"➨୍ཎ⌮ィ⟬࡟ࡼࡿ SiC/SiO2 ⏺㠃ࡢ㟁Ꮚ≧ែゎᯒ࡜ホ౯"ࠊෆ㛶ᗓ SIP ᡂᯝሗ࿌఍ࠊ኱㜰ࠊ2018 ᖺ 7 ᭶ 20 ᪥
23. ୰す೺ኴࠊᑠ㔝೔ஓࠊA. Hashmiࠊ"஧ḟඖ Cr2O3 ࡢࢫࣆࣥఏᑟ≉ᛶィ⟬"ࠊ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍ࠊ⚟ᒸࠊ2019 ᖺ 3 ᭶ 14 ᪥㹼17 ᪥
24. ᒾ℩⁠ࠊᑠ㔝೔ஓࠊ"✵㛫ศ๭࡜≉␗್ศゎ࡟ࡼࡿ⮬ᕫ࢚ࢿࣝࢠ࣮ィ⟬᪉ἲࡢ㛤Ⓨ"ࠊ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍ࠊ⚟ᒸࠊ2019 ᖺ 3 ᭶ 14 ᪥㹼17 ᪥
25. A. Hashmi, K. Nakanishi, T. Ono, "Graphene and h-BN based symmetric and non-symmetricmagnetoresistive junctions", ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍, ⚟ᒸ 2019 ᖺ 3 ᭶ 14 ᪥㹼
17 ᪥
26. ┿㘠኱ᆅࠊ"ࢫࣆࣥㄏ㉳࣮ࣝࣉ㟁ὶ⌮ㄽ:ࣔࣥࢸ࢝ࣝࣟἲ࡟ࡼࡿ㖡㓟໬≀㉸ఏᑟయ㉸ఏᑟ㌿⛣ ᗘࡢィ⟬"ࠊ᪥ᮏ≀⌮Ꮫ఍ 2018 ᖺ⛅Ꮨ኱఍ࠊྠᚿ♫኱Ꮫி⏣㎶࢟ࣕࣥࣃ
ࢫࠊ2018 ᖺ 9 ᭶ 9-12 ᪥
27. ᑠἨ⿱ᗣࠊ"ࢫࣆࣥ ㄏ㉳࣮ࣝࣉ㟁ὶ⌮ㄽ:㟁ὶࡢಖᏑࢆ฼⏝ࡋࡓࠊἼື㛵ᩘࡢ୍౯ᛶ
᮲௳ࢆ‶ࡓࡍἼື㛵ᩘࡢィ⟬᪉ἲ"ࠊ᪥ᮏ≀⌮Ꮫ఍ 2018 ᖺ⛅Ꮨ኱఍ࠊྠᚿ♫኱Ꮫி⏣㎶࢟ࣕࣥࣃࢫࠊ2018 ᖺ 9 ᭶ 9-12 ᪥
28. ┿㘠኱ᆅࠊᑠἨ⿱ᗣࠊ"㖡㓟໬≀㉸ఏᑟయࡢ㔞Ꮚ⮫⏺ᛶ࡜㉸ఏᑟ Tc"ࠊ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍ࠊ⚟ᒸࠊ2019 ᖺ 3 ᭶ 14 ᪥㹼17 ᪥- 105 -

─ 105 ─⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩
29. ᑠἨ⿱ᗣࠊ"࣮࣋ࣜ᥋⥆ࢆྵࢇࡔᐦᗘỗ㛵ᩘἲ࡜㉸ఏᑟ"ࠊ᪥ᮏ≀⌮Ꮫ఍➨ 74 ᅇᖺḟ኱఍ࠊ⚟ᒸࠊ2019 ᖺ 3 ᭶ 14 ᪥㹼17 ᪥
30. ฟཱྀὈ㈨ࠊ๓ᓥᒎஓࠊ᪥㔝೺୍ࠊ"ࢪࢢࢨࢢࣁࣂ࣮ࢻᲓᏊᶍᆺࡢ࣮ࣞࢨ࣮ㄏ㉳⌧㇟"ࠊ᪥ᮏ≀⌮Ꮫ఍ 2018 ᖺ⛅Ꮨ኱఍ࠊྠᚿ♫኱Ꮫி⏣㎶࢟ࣕࣥࣃࢫࠊ2018 ᖺ 9 ᭶ 9-12 ᪥(4) ⴭ᭩ࠊゎㄝグ஦➼
1. ▮ⰼ୍ᾈ , “࣮ࣞࢨ࣮ຍᕤึᮇ㐣⛬ࢆグ㏙ࡍࡿ➨୍ཎ⌮ග⛉Ꮫィ⟬ἲ ”, ࣮ࣞࢨ࣮ຍ
ᕤᏛ఍ㄅ Vol.25 No.2 2018 pp.3-7
2. எ㒊ᬛோࠊ▮ⰼ୍ᾈࠊబ⸨㥴୥ࠊ⠛ཎᗣ, “ 㧗ᙉᗘ▷ࣃࣝࢫ࣮ࣞࢨ࣮↷ᑕୗ࡟࠶ࡿ⤯⦕ᮦᩱࡢ➨୍ཎ⌮ィ⟬ ”, J. Plasma Fusion Research Vol.94, No.5 2018 pp.266-269

␗ศ㔝㛫㐃ᦠ࣭ᅜ㝿㐃ᦠ࣭ᅜ㝿άື➼1.

ග⛉Ꮫࢯࣇࢺ࢙࢘࢔ SALMON ࡢ㛤Ⓨ࡟࠶ࡓࡾࠊ㧗ᛶ⬟ィ⟬ࢩࢫࢸ࣒◊✲㒊㛛ࡢᮔࢢ࣮ࣝࣉ࡜ᐦ᥋࡞◊✲༠ຊࢆ⾜࡞ࡗ࡚࠸ࡿࠋ

2.

࢔ࢺ⛊ග⛉Ꮫ࡟㛵ࡋࠊ࣐ࢵࢡࢫࣉࣛࣥࢡ㔞ᏊගᏛ◊✲ᡤ㸦ࢻ࢖ࢶ࣭࢞ࣝࣄࣥࢢ㸧ཬࡧࣂࣝࢭࣟࢼ኱Ꮫ㸦ࢫ࣌࢖ࣥ㸧ࡢᐇ㦂ࢢ࣮ࣝࣉ࡜ඹྠ◊✲ࢆ⾜ࡗ࡚࠸ࡿ㸦▮ⰼ㸧ࠋ

3.

᫬㛫౫Ꮡᐦᗘỗ㛵ᩘ⌮ㄽࢆ⏝࠸ࡓග࡜≀㉁ࡢ┦஫స⏝࡟㛵ࡋ࡚ࠊෆẆ㟁Ꮚࢲ࢖ࢼ࣑ࢡ
ࢫィ⟬࡟ࡘ࠸࡚ࡢඹྠ◊✲ࢆ࣐ࢵࢡࢫࣉࣛࣥࢡ≀㉁ᵓ㐀ືຊᏛ◊✲ᡤ㸦ࢻ࢖ࢶ࣭ࣁࣥ
ࣈࣝࢡ㸧ࡢ⌮ㄽࢢ࣮ࣝࣉ࡜ࠊ఩┦⦆࿴࡟㛵ࡍࡿඹྠ◊✲ࢆ࢘࢕࣮ࣥᕤ⛉኱Ꮫ㸦࣮࢜ࢫࢺࣜ࢔㸧ࡢ⌮ㄽࢢ࣮ࣝࣉ࡜⾜ࡗ࡚࠸ࡿ㸦▮ⰼ㸧ࠋ

4.

H2020-MSCA-RISE㸦Ḣᕞࡢᅜ㝿஺ὶࣉࣟࢪ࢙ࢡࢺ㸧࡟ࡼࡿග࡜≀㉁ࡢ┦஫స⏝ࡢ⌮ㄽ࡜ィ⟬࡟㛵ࢃࡿᅜ㝿ࢿࢵࢺ࣮࣡ࢡᙧᡂࣉࣟࢪ࢙ࢡࢺ ATLANTIC ࡢ⏦ㄳ࡟▮ⰼࡀຍࢃࡗࡓࠋࡇࡢࣉࣟࢪ࢙ࢡࢺࡣ᥇ᢥࡉࢀࠊ2019.4 ࡼࡾ㛤ጞணᐃ࡛࠶ࡿࠋ

ࢩ࣏ࣥࢪ࣒࢘ࠊ◊✲఍ࠊࢫࢡ࣮ࣝ➼ࡢ㛤ദᐇ⦼
1.

International School and Tutorial on Time-Dependent Density Functional Theory and SALMON
Hands-on Tutorial

SALMON ࡢ฼⏝⪅ࢆᣑ኱ࡍࡿάື࡜ࡋ࡚ࠊ2017 ᖺᗘ࡟ࠊSALMON ࢆ⏝࠸ࡓࣁࣥࢬ࢜ࣥ㸦ࢫࣃࢥࣥࢆ⏝࠸ࡓᐇ⩦㸧ࢆྵࡴ➨୍ᅇ SALMON ࢳ࣮ࣗࢺࣜ࢔ࣝࢆᐇ᪋ࡋࡓࡀࠊ2018 ᖺᗘࡶ⥅⥆ࡋ࡚⾜࡞ࡗ࡚࠸ࡿࠋ2018 ᖺᗘࡣ 11 ᭶࡟ࠊ௨ୗࡢࡼ࠺࡞ᅜ㝿ࢫࢡ࣮࣭ࣝࢳ࣮ࣗࢺࣜ࢔ࣝ
ࢆᐇ᪋ࡋࡓࠋ2 ᪥㛫ࡢ᪥⛬࡛⾜࠸ࠊ༗๓୰ࡢࢫࢡ࣮࡛ࣝࡣࠊSALMON ࡢ⫼ᬒ࡜࡞ࡿ⌮ㄽ࡟ࡘ࠸࡚ࠊᅜ㝿ⓗ࡟ⴭྡ࡞◊✲⪅࡟ࡼࡿㅮ⩏ࢆᐇ᪋ࡋࠊ༗ᚋࡣᮏ CREST ࡛㞠⏝ࡢ◊✲ဨࡀ୰ᚰ࡜࡞ࡾ⟃Ἴ኱Ꮫࡢࢫࣃࢥ࡛ࣥ SALMON ࢆ฼⏝ࡍࡿᐇ⩦ࢆ⾜࡞ࡗࡓࠋᅗ㸯࡟ࠊ༗๓୰ࡢㅮ
⩏ࡢᵝᏊࢆ♧ࡍࠋ୺࡟༤ኈᚋᮇㄢ⛬ࡢ኱Ꮫ㝔⏕ࡸ࣏ࢫࢻࢡ࡞࡝ࡢⱝᡭ◊✲⪅ࢆ୰ᚰ࡟ࠊᾏ
- 106 -

─ 106 ─⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩እ࠿ࡽࡢཧຍ⪅ 23 ྡࢆྵࡴ 57 ྡࡀཧຍࡋࡓࠋࡇࡢ࢖࣋ࣥࢺࡣࠊSALMON ࡢ฼⏝⪅ᣑ኱࡜ᅜ㝿ⓗ࡞ㄆ▱࡟࠾࠸࡚ࠊ኱ኚ᭷ព⩏࡛࠶ࡗࡓࠋ

ᅗ 1㸸ᅜ㝿ࢫࢡ࣮࣭ࣝࢳ࣮ࣗࢺࣜ࢔ࣝࡢᩍᐊࠋ
࣭᪥⛬㸸2018 ᖺ 11 ᭶ 12 ᪥(᭶)㹼 13 ᪥㸦ⅆ㸧࣭ሙᡤ㸸⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ ఍㆟ᐊ A࣭ཧຍேᩘ㸸᪥ᮏே 26 ྡࠊᅜෆእᅜே 8 ྡࠊᾏእཧຍ⪅ 23 ྡ ྜィ 57 ྡ
2.

International Symposium on Ab Initio Electron Dynamics Simulations (AIEDS2018)ᅜ㝿ࢫࢡ࣮࣭ࣝࢳ࣮ࣗࢺࣜ࢔ࣝ࡟ᘬࡁ⥆ࡃ 3 ᪥㛫ࡢ᪥⛬࡛ࠊSALMON ࡀ୺࡞ᑐ㇟࡜ࡍࡿ㟁Ꮚࢲ࢖ࢼ࣑ࢡࢫィ⟬ࢆ୺㢟࡜ࡍࡿᅜ㝿ࢩ࣏ࣥࢪ࣒࢘ࢆᐇ᪋ࡋࡓࠋࢩ࣏ࣥࢪ࣒࡛࢘ࡣᣍᚅㅮ
₇ࢆྵࡵ࡚ 30 ௳ࡢཱྀ㢌Ⓨ⾲࡜ 14 ௳ࡢ࣏ࢫࢱ࣮Ⓨ⾲ࡀ࠶ࡾࠊᾏእ࠿ࡽࡢཧຍ⪅ 38 ྡࢆྵࡵ75 ྡࡀཧຍࡋࡓࠋཱྀ㢌Ⓨ⾲ 30 ௳ࡢ࠺ࡕ SALMON ࢆ฼⏝ࡋࡓⓎ⾲ࡀ 6 ௳࠶ࡾࠊSALMONࡀࡇࡢศ㔝࡛᭷⏝࡛࠶ࡿࡇ࡜ࢆ࢔ࣆ࣮ࣝࡍࡿ኱ኚⰋ࠸ᶵ఍࡜࡞ࡗࡓࠋ

ᅗ 2㸸ᅜ㝿ࢩ࣏ࣥࢪ࣒࢘ࡢ఍ሙ
࣭᪥⛬㸸2018 ᖺ 11 ᭶ 14 ᪥(Ỉ)㹼16 ᪥(㔠)࣭ሙᡤ㸸ࡘࡃࡤᅜ㝿఍㆟ሙ(EPOCAL) 102 ᐊ࣭ཧຍேᩘ㸸᪥ᮏே 31 ྡࠊᅜෆእᅜே 6 ྡࠊᾏእཧຍ⪅ 38 ྡ

- 107 -

─ 107 ─ྜィ 75 ྡ⟃Ἴ኱Ꮫィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ᖹᡂ 30 ᖺᗘᖺḟሗ࿌᭩࣭㸦ཧ⪃㸧ࢫࢡ࣮ࣝཬࡧࢩ࣏ࣥࢪ࣒࢘ࡢ㔜」ࢆ㝖࠸ࡓཧຍேᩘ㸸᪥ᮏே 38 ྡࠊᅜෆእᅜே
10 ྡࠊᾏእཧຍ⪅ 39 ྡ ྜィ 87 ྡ
3.

JST-CREST ◊✲ㄢ㢟㐍ᤖሗ࿌࣭ウㄽ఍ࠊ⚄ዉᕝ┴㊊᯶ୗ㒆ࠊ2018 ᖺ 9 ᭶ 27 ᪥㸦▮
ⰼ㸧ࠋ

⟶⌮࣭㐠Ⴀ
▮ⰼ㸸
㸦ࢭࣥࢱ࣮ෆ㸧ィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮㐠Ⴀጤဨ఍ጤဨࠊே஦ጤဨ఍ጤဨࠊ㐠Ⴀ༠㆟఍ጤဨࠊඛ➃ィ⟬⛉Ꮫ᥎㐍ᐊ㛗ࠊඹྠ◊✲ጤဨ఍ጤဨࠊ㔞Ꮚ≀ᛶ◊✲㒊㛛㛗㸦Ꮫෆ㸧≀⌮Ꮫᇦ㐠Ⴀጤဨࠊ⟃Ἴ኱Ꮫ 50 ᖺྐ⦅⧩ᑓ㛛ጤဨ఍ጤဨࠊ≀⌮Ꮫ㢮࣒࢝ࣜ࢟ࣗࣛ
ጤဨᑠἨ㸸ᛂ⏝⌮ᕤᏛ㢮ࠊධヨᐇ᪋ጤဨ㸦㛗㸧ࠊ⟃Ἴ኱Ꮫ඲Ꮫィ⟬ᶵࢩࢫࢸ࣒ࠊ3D ࢧࢸࣛ࢖ࢺ⟶⌮๓ᓥ㸸ィ⟬⛉Ꮫ◊✲ࢭࣥࢱ࣮ඹྠ฼⏝ጤဨ఍ࡢ୍⯡฼⏝ጤဨ఍࡟࠾࠸࡚ࠊᙜࢭࣥࢱ࣮኱つᶍ୍⯡฼⏝ࣉࣟࢢ࣒ࣛࡢ⏦ㄳཷ௜࡞࡝ࡢᴗົࢆᢸᙜࡋࡓࠋ

♫఍㈉⊩࣭ᅜ㝿㈉⊩▮ⰼ㸸࣭2018 ᖺ 9 ᭶ཬࡧ 2019 ᖺ 2 ᭶࡟኱㜰኱Ꮫ࡟࡚㛤ദࡉࢀࡓ CMD ࣮࣡ࢡࢩࣙࢵࣉ࡟࠾࠸࡚SALMON ࡢࢳ࣮ࣗࢺࣜ࢔ࣝࢆᐇ᪋ࠋ
࣭ᖹᡂ 30 ᖺᗘࢸࢽࣗ࢔ࢺࣛࢵࢡᬑཬ࣭ᐃ╔஦ᴗጤဨ఍ጤဨࠋ
ᑠ㔝㸸࣭2019 ᖺ 2 ᭶࡟኱㜰኱Ꮫ࡟࡚㛤ദࡉࢀࡓ CMD ࣮࣡ࢡࢩࣙࢵࣉࡢࢫࣃࢥࣥࢥ࣮ࢫ࡛ࠊᮏࢢ
࣮ࣝࣉ࡛㛤Ⓨࡋ࡚࠸ࡿ➨୍ཎ⌮ィ⟬ࢥ࣮ࢻ RSPACE ࡢࢳ࣮ࣗࢺࣜ࢔ࣝࢆ⾜ࡗࡓࠋ࣭࣏ࢫࢺࠕிࠖࣉࣟࢪ࢙ࢡࢺ㔜Ⅼㄢ㢟㸵ࠕḟୡ௦ࡢ⏘ᴗࢆᨭ࠼ࡿ᪂ᶵ⬟ࢹࣂ࢖ࢫ࣭㧗ᛶ⬟ᮦᩱࡢ๰ᡂࠖࡢ⏘Ꮫᐁ㐃ᦠᢸᙜ࡜ࡋ࡚άືࡋࡓࠋ

ࡑࡢ௚
1. SALMON ࡟㛵ࢃࡿᗈሗࠋࣉࣞࢫ࣮ࣜࣜࢫ㸦⟃Ἴ኱ࠊศᏊ◊ࠊᮾᕤ኱ྛ HP)ࠊඛ➃ࡢග⛉Ꮫ࡟ᙺ❧ࡘ➨୍ཎ⌮ィ⟬ࢯࣇࢺ࢙࢘࢔ SALMON ࡢ㛤Ⓨࠊ2019 ᖺ 2 ᭶ 1 ᪥ࠋ⛉Ꮫ᪂⪺ࠊඛ➃ග⛉Ꮫ◊✲࡟㈉⊩ ➨୍ཎ⌮ィ⟬ࢯࣇࢺࠊ2019 ᖺ 2 ᭶ 22 ᪥ࠋ- 108 -

─ 108 ─

筑波大学 計算科学研究センター 平成 30 年度 年次報告書

2. SALMON に関わる一般記事。実験をリアルに再現するマルチスケール シミュレーシ
ョン〜「光と物質の相互作用」を理解する、京算百景 Vol.22, 2018.7
3. マンスリーサバティカルによる海外滞在（小泉）、Federal University of Rondonia, Porto
Velho, Brazil、平成 31 年 3 月 18 日～平成 31 年 4 月- 109 ─ 109 ─