S-1: International Workshop of Computational Nano-Materials Design on Green Energy

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WORKSHOP
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Joint Workshop of Interactive Materials Science Cadet Program (IMSC), Osaka University,
and
S-1 JSPS Core-to-Core Program (A) Advanced Research Networks
June 16 - June 19, 2013,
Awaji Yumebutai International Conference Center, Awaji-city, Japan


■WORKSHOP AGENDA

International Workshop of Computational Nano-Materials Design on Green Energy

Sunday, 16 July 2013
1100-1300Registration for Workshop at the registration desk
Opening session
1300-1315Hiroshi Katayama-Yoshida, Hirokazu Tada and Tetsuya Fukushima
Opening Address
Session IChair: Hisazumi Akai
1315-1400P-1Hubert Ebert (LMU Munich, Germany)
Multiple-Scattering Formalism for Correlated Systems: A KKR-DMFT Approach
1400-1445P-2Takao Kotani (Tottori Univ., Japan)
Quasitparitcle self-consistent GW method implemented in the linearized APW+MTO method
1445-1515Coffee Break & Poster Review
Session IIChair: Hubert Ebert
1515-1600P-3Yoshitada Morikawa (Osaka Univ., Japan)
First-principles Investigation of Chemical Reactions at Surfaces and Interfaces
1600-1630I-1Ikutaro Hamada (NIMS, Japan)
Theory of spin polarization induced at molecule metal interfaces
1630-1700I-2Nicolae Atodiresei (Juelich Research Center, Germany)
Spin-Polarization and Exchange Coupling at Hybrid Organic-Ferromagnetic Interfaces
Session IIIChair: Hideaki Kasai
1700-1730I-3Eloid Gyenge (Univ. of British Colombia, USA)
Borohydride Alkaline Fuel Cells: from Electrocatalysis to Platinum-Free Mixed Reactant Cell Design
1730-1800I-4Yunhee Chang (KAIST, Korea)
First-principles study of tilted binding and precession motion of diatomic NO adsorbed to Co-porphyrin on Au(111)
1800-1830I-5Masayoshi Seike (Sysmex, Japan)
Computational Nano-materials Design of d0 Ferromagnetism: Beyond LDA, Multi-scale Simulation and Device Applications.
1900-2100Reception

Monday, 17 July 2013
Session IVChair: Yoshitada Morikawa
0900-0945P-4Anders Bergman (Uppsala Univ., Sweden)
Atomistic spin dynamics ? from first-principles to large scale simulations
0945-1015I-6Masako Ogura (Osaka Univ., Japan)
Towards computational design of permanent magnet materials
1015-1045I-7Hoang Long Nguyen, (Juelich Research Center, Germany)
Spin Hall and spin Nernst effect in 5d transition metals
1045-1115 Coffee Break & Poster Review
Session VChair: Kazunori Sato
1115-1200P-5Arthur Ernst (Max-Plank Halle, Germany)
First-principles design of topological insulators
1200-1230I-8Sebastian Wimmer (LMU Munich, Germany)
Anomalous and Spin Nernst effect from Kubo linear response formalism
1230-1400 Lunch & Poster Review
Session VIChair: Masako Ogura
1400-1430I-9Nicki Hinsche (Uni-Halle, Germany)
Thermoelectric transport in semiconducting heterostructures
1430-1500I-10Myung Joon Han (KAIST, Korea)
Correlated electron material by design: superconductivity and ferromagnetism in nickelate superlattices
1500-1530I-11Diemo Koedderitzsch (LMU Munich, Germany)
Magnetization dynamics: determination of the Gilbert damping parameter from first-principles
Session VIIChair: Peter Dederichs
1530-1600I-12Hirokazu Tada (IMSC, Osaka Univ., Japan)
Carrier and spin transport in single molecules
1600-1630I-13Tetsuya Fukushima (Osaka Univ., Japan)
First-principles studies of GeTe based dilute magnetic semiconductors
1630-1700 Coffee Break & Poster Review
Session VIIIChair: Ikutaro Hamada
1700-1730I-14Denis Comtesse (Univ. of Duisburg-Essen, Germany)
Magnetic and spincaloritronic properties of Heusler alloys
1730-1800I-15Kunihiko Yamauchi (Osaka Univ., Japan)
Theoretical prediction of novel magnetoelectric materials
1800-1830I-16Masayuki Toyoda (Osaka Univ., Japan)
Magnetic coupling in A-site-ordered perovskite oxides
Rump SessionChair: Hiroshi Katayama-Yoshida
2000-2130R-1Akitaka Nakanishi (Osaka Univ., Japan)
Electron-Phonon Interaction and Tc
R-2Setsuko Tajima (IMSC, Osaka Univ., Japan)
Prediction of Tc for superconductors:from the viewpoint of experimentalist
R-3Kazumasa Miyake (Toyota Physical and Chemical Research Institute)
Route via Charge Transfer Mechanism
R-4Kazuhiko Kuroki (Osaka Univ., Japan)
Optimization of spin-fluctuation-mediated superconductivity from a band structure viewpoint

Tuesday, 18 June 2013
Session IXChair: Masafumi Shirai
0900-0945P-6Katsuya Shimizu (Osaka Univ., Japan)
All Elements Superconduct at High Pressure?
0945-1015I-17Takahiro Ishikawa (Osaka Univ., Japan)
Ab-initio prediction of high-pressure behaviors of materials
1015-1045I-18Masaaki Geshi (Osaka Univ., Japan)
Band gap opening of AlH3 under high pressure
1045-1115I-19 Tomoya Ono (Osaka Univ., Japan)
First-principles study on scattering properties of nanostructures
1115-1130 Coffee Break & Poster Review
Session XChair: Tamio Oguchi
1130-1215P-7Kee-Joo Chang(KAIST, Korea)
The electronic and magnetic properties of nanowires and graphene systems
1215-1245I-20Woo Youn Kim (KAIST, Korea)
Molecular Simulations on Electron Transport
1245-1315I-21Yoshishige Suzuki (IMSC, Osaka Univ., Japan)
Electric field induced magnetization dynamics in tunnel junctionswith an FeCo ultrathin layer
1315-1900 Lunch & Discussions
1900-2100 Banquet
Discussion Meeting on Future Collaborations and New Projects
Discussion Meeting on Future Collaborations and New Projects Aalt Group, Juelich Group, KAIST Group, Uppsala Group, NREL Group, Osaka Group, Tokyo Group, Tottori Group, Tohoku Group, Psi-k Network, Spintronics Network, CMD Network, JSPSCore-to-Core Program, Fujitsu Group

Wednesday, 19 June 2013
Session XIChair: Kee-Joo Chang
0900-0945P-8Kazunori Sato (Osaka Univ., Japan)
Computational materials design of high efficiency photovoltaic solar cell materials.
0945-1015I-22Timo Schena (Juelich Research Center, Germany)
Electronic and optical properties of FeS2 pyrite from first-principles
1015-1045I-23Masafumi Shirai (Tohoku Univ., Japan)
Ab inito study on magneto-crystalline anisotropy in Co-Fe/MgO junctions
1045-1115 Coffee Break & Poster Review
Session XIIChair: Hiroshi Nakanishi
1115-1145I-24Julian Hirschfeld (Juelich Research Center, Germany)
Increasing the Oxygen-ion diffusion at lower temperatures in zirconia based Solid Oxide Electrolytes for Fuel Cell Applications
1145-1215I-25 Wilson Agerico Dino (Osaka Univ., Japan)
From Elementary Surface Reaction Dynamics to Materials and Process Design
1215-1245I-26Yong-Hyun Kim (KAIST, Korea)
Novel Strategy for Designing Room-Temperature Hydrogen Storage Material
1245-1330 Lunch
Session XIIIChair: Takao Kotani
1330-1400I-27Hiroki Funashima (Osaka Univ., Japan)
Thermoelectric properties of Layered Oxychalcogenides: Theoretical Study
1400-1430I-28 Koun Shirai (Osaka Univ., Japan)
High Power Factor of SrTiO3 and A New Route for High-Performance Thermoelectric Materials
Session XIIIIChair: Koun Shirai
1430-1500I-29Yoshio Miura (Tohoku Univ., Japan)
A first-principles study on magneto-crystalline anisotropy at interfaces of Fe with various non-magnetic metals
1500-1530I-30Hiroshi Nakanishi (Osaka Univ., Japan)
Quantum adsorbed states of hydrogen isotope atoms on grapheme
1530-1600I-31Chioko Kaneta (Fujitsu, Japan)
Oxidation of Si/SiO2 Interfaces: Molecular Dynamics Simulations with Variable Charge Interatomic Potentials
Closing session
1600-1630Hisazumi Akai and Peter H. Dederichs
Closing Remarks