将来(2010年前後を想定)の研究目標とスーパーコンピューティング環境について(物質・材料研究機構)

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1

2 (2010 2

3 1 NEC-SX4 16cpu x 2GFLOPS/cpu NEC-SX5 32cpu x 8GFLOPS/cpu % MD 99% 1cpu cpu 3

4 cpu 99% MPI, OpenMP 4 or 3 HITACHI-SR node x 16cpu/node x 6.8GFLOPS/cpu % 4

5 HITACHI-SR

6 NEC-SX5 HITACHI- SR nodes 64 nodes cpu/node 16 cpu/node LINPACK 256 GFLOPS 243 GFLOPS 6.96 TFLOPS 3.32 TFLOPS GB 2048 GB GB/node 32 GB/node 1 TB 21.4 TB TB 16 TB 1.5 = 8 6

7 MD N 3 O(N 3 ) N N O(N) MD L-JEAM Phase-field 3D MC N 5 O(N 6 ) 7

8 DNA MC Phase-field 8

9 NIMS 9

10 Surfaces and Interfaces Catalytic Reaction Ogranic Charge Transfer Salts Transport Properties Nanoscale simulation system Development of Order(N) Programs HOMO SOMO LUMO LUMO Photochemical Reaction (TD-DFT) Electron Correlations (GW) Hole doping into DNA 10

11 Surface Dynamics Ge/Si systems Quantum Dots Self-organization induced by strain Adsorption of H on H/Si Si(001) surface 1.62 psec Adsorption of Ge on H/Si Si(001) surface SiH2 formation Sub-surface diffusion of a Ge atom 11

12 Transport through nano-structures First-principles calculations for transport properties Molecular wires Atomic wires Peapod 12

13 Transport: Effects of contact structures Effect of contact site Transmission Energy (ev ) fcc ontop fcc ontop Effect of metal contact Transmission Pt Au Ag Cu Energy (ev ) Effect of Contact angle 0.05 Switching Pt makes better electrode than noble metals. Conductance ( x G 0 ) 90 deg Elevation angle ( deg ) deg. Conductance (in G 0 =2e 2 /h) Pt Cu Ag Au Bridge Fcc

14 DNA: fusion of biotechnology and nanotechnology 2nm hydrated Mg ++ vs. HOMO anhydrous Mg ++ SOMO Possible candidate for nano-structures (1) Length (~cm) (2) Narrow cross section (~nm wide) (3) Self-assembling (4) Conducting? self-assembly Circuits LUMO LUMO Hole doping into DNA is possible G (guanine) C (cytosine) T (thymine( thymine) A (adenine) Dekker, PhysicsWorld,, Aug Nanodevice: : diodes, tansistors 14

15 Photochemical reactions Structural transformation induced by photoexcitation Photoisomerization Time-dependent DFT calculation rhodopsin (retinal) vision, photosynthesis Photochromism photoinduced ring-opening of benzene Photoexcitation enhances structural transformation from crystalline benzene to amorphous solid (a-c:h). How does the π-π* * excitation affect the σ-bond breaking? Photochromic molecules optical switch 15

16 Next generation CMOS transistors 65nm CMOS dielectric response of high-k materials vibrational response Gate dielectrics SiO2layer 1.2nm Extreme size reduction Increase of gate leakage current Use of high-k materials as a gate insulator Al2O3, HfO2, ZrO2,,, amorphous-al2o3 HOMO Dielectric Activity electronic response O Al O Al Al Coordination Number 16

17 Large-scale DFT calculations Efficient and reliable method: Order-N N method Bulk Si ( atoms) CPU time (sec) Numer of atoms we have done SCF calculations on the systems containing up to 16,384 atoms Ge/Si Si(001) Hut cluster 12x12 (6.5nm x 6.5nm) on Si (8.7nm x 8.7nm) 3399 Nano-scaled catalysts: small metallic clusters on oxide surfaces 17

18 LDA (DQMC) LDA (DFT) DQMC bcc Na ev ev 1.21 ev 0.08 ev~900 K 3.28 ev ev ev~ 20K 3.7 ev ev 0.1 ev (1/4,1/4,1/4) 2 18

19 Pb-32n2 Pb-3212 Pb-3232 Pb2Sr2Y0.62 Ca0.38Cu3O8 MBE CaF2 19

20 T m

21 K y d-wave K x i +i p-wave f-wave Physical Review Letters, in press 21

22 Al concentration Al Cu amorphous Cu concentration Zr concentration Inoue, et al.,(1993) Zr 1.0 B concentration B A 0.89 C concentration A concentration C 1.12 NIMS-PJ:,Gr (APFIM, TEM) 22

23 (03-07) B concentration A 1.1 A concentration 1.0 B C C concentration

24 24

25 ITBL (IT-Based Laboratory) PJ, (JARI, NAL, NIED, NIMS, RIKEN, JST): e-japan Temperature / K β α α 2 30 L B2 40 At% Al γ 50 α/β β/b2 boundary

26 IT For nano-fabrication Nano-growth For MEMS Nano-contact CHASE-3PT Basic PHASE ABCAP CIAO Large-scale Hybrid OrderN Exp. analysis STM XPS Properties Phonon Epsilon Trans For Gate dielectrics Dielectric functions For quantum transport fsis.iis.u-tokyo.ac..ac.jp/theme/nanoscal/ 26

27 2010 N 10 nano second MD beyond LDA QMC TDDFT 27

28 28

29 29 Phase-field, FEM Pflops

30 = 4 40 PFLOPS cpu cpu cpu 30

Frontier Simulation Software for Industrial Science

Frontier Simulation Software for Industrial Science PACS-CS FIRST 2005 2005 2 16 17 2 28 2 17 2 28 3 IT IT H14~H16 CHASE CHASE-3PT Protein Protein-DF ABINIT-MP 17 2 28 4 CMOS Si-CMOS CMOS-LSI CMOS ATP 10nm 17 2 28 5 17 2 28 6 CMOS CMOS-LSI LSI 90nm CMOS

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1 1.1,,,.. (, ),..,. (Fig. 1.1). Macro theory (e.g. Continuum mechanics) Consideration under the simple concept (e.g. ionic radius, bond valence) Stru

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