Computational Materials Science Unit Home Page - Seminar Archives -

Computational Materials Science seminar / CMS seminar Archives

-- The organizer of each seminar is shown in the square bracket [ ].


4 June 2014

Dr. Nicolae Atodiresei (Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Germany) [Hamada]
Ab Initio Insights into Molecular Electronics and Spintronics

10 April 2014

Prof. Michiel Sprik (Department of Chemistry, University of Cambridge, UK) [Tateyama]
DFT modeling of transition metal-oxide water interfaces; Electrical double layers at high pH.


16 December 2013

Mr. Martin Callsen Peter Grünberg Inst. (PGI-1) & Inst. for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, Jülich, Germany) [Hamada]
Ab initio studies of molecule-metal interfaces for molecular electronics and spintronics

23 August 2013

Dr. Stefano Fabris (CNR-IOM DEMOCRITOS and SISSA, Trieste, Italy) [Tateyama]
Computational Modeling of New Materials for Electrochemical Solar-to-Fuel Energy Conversion

31 May 2013

Prof. Kazuto Akagi (WPI-AIMR, Tohoku University) [Tateyama]
Microscopic understanding of solid-aqueous interfaces based on long-time first-principles MD calculations

25 February 2013

Dr. Ikutaro Hamada (WPI-AIMR, Tohoku University) [Tateyama]
Impact of adsorbates on water-surface interaction: A density functional theory study

6 February 2013

Mr. Victor Manuel Bastidas Valencia (Institut fuer Theoretische Physik, Technische Universitaet Berlin) [Inoue]
Floquet Topological Quantum Phase Transitions in the transverse Wen-Plaquette Model

30 January 2013

Prof. Tetsuya Taketsugu (Dept. of Chemistry, Faculty of Science, Hokkaido University) [Tateyama]
Recent advances in computational chemistry:from excited state dynamics to gold nanocatalysts

25 January 2013

Dr. Ryosuke Jinnouchi(Electrochemitry Div., Toyota Central R&D Labs., Inc.) [Tateyama]
DFT Modified Poisson-Boltzmann calculations on electrode reactions in fuel cells technology


14 December 2012 (Fri)

Dr. Jochen Blumberger(Dept. of Physics and Astronomy, University College London) [Tateyama]
Simulation of charge transfer: from oxides to organic semiconductors to proteins

6 July 2012 (Fri)

Prof. Joost VandeVondele(Nanosimulations, ETH Zurich) [Tateyama]
Towards an atomistic picture of the active interface in dye sensitized solar cells

29 June 2012 (Fri)

Prof. Anderson Janotti (Materials Department, University of California, Santa Barbara) [Umezawa]
Electronic and structural defects in transition-metal-oxide semiconductors


09 September 2011 (Fri)

Prof. Michiel Sprik (Department of Chemistry, University of Cambridge, UK) [Tateyama]
The thermochemistry of oxidative dehydrogenation of a water molecule at a TiO2/water interface

21 July 2011 (Thu)

Prof. Koji Ando (Dept. of Chemistry, Kyoto University) [Tateyama]
Electron and Proton Transfer Reactions in Condensed Phase: Theoretical and Computational Study

11 March 2011 (Fri)

Prof. Kazuto Akagi (WPI-AIMR, Tohoku University) [Tateyama]
Structure and dynamics of water, electrolyte solution and solid/liquid interfaces - a molecular simulation study -

17 February 2011 (Thu)

Prof. Hiroaki Matsueda (Sendai National College of Technology) [Yamase]
Dual description of image processing by the conformal field theory

3 February 2011 (Thu)

Mr. Yoshiki Iwazaki (Taiyo Yuden Co., Ltd.) [Tateyama]
Theoretical Study of Defect induced Electronic and Structural Properties in Perovskite-type Oxides


30 November 2010 (Tue)

Mr. Teppei Ono (SQUARE ENIX CO., LTD.) [Tateyama]
GPU Utilization Method and GPU Acceleration of Diffusion Monte Carlo Method

24 November 2010 (Wed)

Professor Oleg Sushkov (School of Physics, The University of New South Wales, Sydney) [Yamase]
Spin spirals in underdoped cuprates: theory and experiment

02 August 2010 (Mon)

Prof. Marc T. M. Koper (Leiden Institute of Chemistry, Leiden University) [Tateyama]
Theory of multi-electron transfer reactions:implications for electrocatalysis

06 July 2010 (Tue)

Prof. Yusuke Kato (Department of Basic Science, The University of Tokyo) [Tanaka]
Recent developments in theory of superfluidity

01 July 2010 (Thu)

Dr. Keith McKenna (CMMP, University College London & WPI-AIMR, Tohoku University) [Tateyama]
Electronic and optical properties of polycrystalline metal-oxide materials

28 June 2010 (Mon)

Prof. Gen Tatara (Department of Physics, Tokyo Metropolitan Univ.) [Kino]
Microscopic Theory of Generation and Detection of Spin Current

24 June 2010 (Thu)

Prof. Gianfranco Pacchioni (Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca) [Tateyama]
UV and visible photoactivity of titania:nature of reduced and doped TiO2 from first principle calculations

9 June 2010 (Wed)

Prof. Hiroshi Kamimura (Tokyo University of Science) [Ohno]
Roles of Mott physics in Semiconductor Impurity Bands and Copper-Oxide Superconductors

20 May 2010 (Thu)

Prof. Bo Sundman (INSTN, CEA-Saclay, France) [Abe]
Modeling Ordered Phases using Compound Energy Formalism

28 April 2010 (Wed)

Dr. Jean-Claude Crivello (CNRS-ICMPE-CMTR, France) [Abe]
First principles calculations of the σ and χ phases in Binary and Ternary Rhenium-based systems

21 April 2010 (Wed)

Dr. Yoshihiko Nonomura (Particle Simulation and Thermodynamics Group, CMSC, NIMS) [Tateyama]
Numerical simulations on effect of surface impedance in THz wave emission from intrinsic Josephson junctions

9 April 2010 (Fri)

Prof. Stefan Goedecker (University of Basel) [Tateyama]
Density functional based global geometry optimization and their application to clusters with cage-like structure

8 April 2010 (Thu)

Dr. Hiroaki Ueda (Yukawa Institute for Theoretical Physics, Kyoto University) [Yamase]
Supersolid phase of three-dimensional spin and lattice-boson models

11 March 2010 (Thu)

Prof. Nicola Marzari (University of Oxford) [Tateyama]
Transport, heat, and anharmonic interactions

11 March 2010 (Thu)

Prof. Annabella Selloni (Princeton University) [Tateyama]
Hydrogen production by a bio-inspired model catalyst/electrode system

3 March 2010 (Wed)

Mr. Yohsuke Hagiwara (Tsukuba Univ.) [Kino]
The editing mechanism of aminoacyl-tRNA synthetases operates by a hybrid ribozyme/protein catalyst

21 January 2010 (Thu)

Prof. Michael L. Klein, FRS (Temple Univ.) [Tateyama]
Computer Simulation in the Physical & Life Sciences : From Chemistry to Materials & the Nano-Bio-Med Frontier


17 November 2009 (Tue)

Dr. Yuto Komeiji (AIST & Rikkyo Univ.) [Kino]
Fragment MO Molecular Dynamics (FMO-MD)

7 September 2009 (Mon)

Dr. Vladimir Hinkov(Max-Planck-Institute for Solid State Research) [Yamase]
Normal-State Spin Dynamics and Temperature-Dependent Spin Resonance Energy in an Optimally Doped Iron Arsenide Superconductor

4 September 2009 (Fri)

Dr. Takeshi Nishimatsu(Institute for Materials Research, Tohoku University) [Sasaki]
Molecular dynamics simulations of hysteresis loops for BaTiO3 ferroelectric thin-film capacitors using the feram code

16 July 2009 (Thu)

Dr. Vincent Sacksteder (Asia Pacific Center for Theoretical Physics, South Korea) [Miyazaki]
Linear scaling algorithms: introduction, accuracy, and scalable implementation

13 July 2009 (Mon)

Dr. Shin-ichi Hikino (Institute for Materials Research, Tohoku University)[Yamase]
Theory of quantum transport in superconductor/ferromagnet hybrid junctions

8 July 2009 (Wed)

Prof. Tomi Ohtsuki(Sophia University)[Wakabayashi]
Quantum Network Model and its Application to Quantum Transport Phenomenna

6 July 2009 (Mon)

Prof. Manfred Sigrist(Theoretische Physik, ETH Zurich)[Wakabayashi]
Recent developments in non-centrosymmetric superconductors

29 June 2009 (Mon)

Dr. David Bowler(Department of Physics & Astronomy, University College London) [Tateyama]
Recent Developments in Conquest:Million Atom DFT and Constrained DFT

10 June 2009 (Wed)

Dr. Katsunori Wakabayashi (NIMS-MANA & JST-PRESTO) [Tateyama]
Electronic Transport of Nanographene: Effect of Geometry and Edges

20 May 2009 (Wed)

Dr. Youichi Yanase(Department of Physics, University of Tokyo)[Yamase]
Symmetry breaking in superconductors and superfluid:Spin triplet superconductivity in Sr2RuO4

9 April 2009 (Thu)

Prof. Stefan Goedecker(Department of Physics and Astronomy, University of Basel)[Tateyama]
Finding the global minimum among zillions of local minima: Methods for global geometry optimization of molecular structures

18 March 2009 (Wed)

Prof. Hideaki Takahashi (Graduate School of Engineering Science, Osaka University) [Miyazaki]
Free energy calculation for chemical reactions in condensed systems by the QM/MM approach combined with a theory of solutions

23 February 2009 (Mon)

Prof. Nicola Marzari (Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT), USA) [Tateyama]
DFT challenges in catalysis and electrochemistry

12 February 2009 (Thur)

Prof. Takao Kotani (Department of Applied Mathematics and Physics, Tottori University) [Kino]
Re-examination of half-metallic ferromagnetism for doped LaMnO3 in quasiparticle self-consistent GW method


18 December 2008 (Thur)

Dr. Zlata Pchelkina (Institute for Metal Physics, Ural Division, Russian Academy of Sciences) [Solovyev]
Electronic Structure of New Iron Arsenide Superconductors

8 December 2008 (Mon)

Dr. Satoshi Okamoto (Materials Science and Technology Division, Oak Ridge National Lab., USA) [Arai]
Strongly correlated electrons in heterostructures:transport, magnetism, and superconductivity

18 November 2008 (Tue)

Prof. Martin J. Field (Laboratoire de Dynamique Moleculaire, Institut de Biologie Structurale, France) [Kino]
Algorithms and applications of QM/MM hybrid simulations for elucidation of functional mechanisms and structural-based rational design of biological molecules

10 November 2008 (Mon)

Prof. Takeo Fujiwara (University of Tokyo, JST-CREST) [Arai]
GWA method with LSDA+U (U+ GWA) and applications to transition metal oxides

6 November 2008 (Thur)

Prof. Shuichi Murakami (Department of Physics, Tokyo Institute of Technology) [Tateyama]
Topological insulators and surface states

30 October 2008 (Thur)

Dr. Hiroyuki Yamase (Materials Interdisciplinary G, Innovative Materials Engineering Lab., NIMS) [Tanaka]
Pomeranchuk instability in correlated electron systems

31 July 2008 (Thur)

Prof. Renat Sabirianov (Dept. of Physics, Univ. of Nebraska / ISSP, Univ. of Tokyo) [Solovyev]
Novel effects in spin-dependent transport

14 July 2008 (Mon)

Dr. Motoyuki Shiga (Japan Atomic Energy Agency (JAEA)) [Tateyama]
Quantum simulations by ab initio path integral molecular dynamics

2 July 2008 (Wed)

Dr. Takashi Oka (Department of Physics, University of Tokyo) [Tanaka]
Photo-induced Tomonaga-Luttinger-like liquid in a one-dimensional Mott insulator

1 July 2008 (Tue)

Dr. Takahiro Yamasaki (FUJITSU Laboratories Ltd.) [Kino]
A first-principles molecular dynamics program PHASE - program structure and parallelization methods -

26 June 2008 (Thur)

Dr. Kazuma Nakamura (Department of Applied Physics, University of Tokyo) [Kino]
Low-energy models for Molecular Solids: θ- and κ-(BEDT-TTF)2X

9 May 2008 (Fri)

Prof. Ryotaro Arita (Department of Applied Physics, University of Tokyo) [Solovyev]
Pudding-mold type band as the origin of large thermopower in transition metal oxides

24 April 2008 (Thur)

Prof. Naoki Kawashima (Institute for Solid State Physics (ISSP), University of Tokyo) [Nonomura]
Quantum Monte Carlo Simulation of VBS States

16 April 2008 (Wed)

Dr. Eric J. Cockayne (Ceramics Division, National Institute of Standards and Technology (NIST), USA) [Umezawa]
Effect of defects on the structure, electronic structure, and dielectric properties of HfO2

17 March 2008 (Mon)

Prof. Stefan Goedecker (Department of Physics and Astronomy, University of Basel) [Tateyama]
Wavelets as basis functions for electronic structure calculations and their implementation in the ABINIT code

13 March 2008 (Thur)

Dr. Tetsuro Suzuki (Particle Simulation & Thermodynamics group, NIMS-CMSC) [Shimono]
Role of randomness in martensitic transformation

6 March 2008 (Thur)

Prof. Shigenobu Ogata (Department of Mechanical Science and Bioengineering, Osaka University) [Abe]
Modeling of Materials Deformation - First Principle Study of Ductility of Solids -

21 February 2008 (Thur)

Dr. Kazuaki Kobayashi (First-Principles Simulation group (II), NIMS-CMSC) [Arai]
First-principles study of 5H-BN and related polytypes

4 February 2008 (Mon)

Prof. Mike J. Gillan (Materials Simulation Laboratory, London Centre for Nanotechnology,
Department of Physics and Astronomy, University College London, UK) [Miyazaki]
Towards chemical accuracy for molecular processes on oxide surfaces

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14 November 2007 (Wed)

Dr. Oki Miura (Fujiwara project, JST-CREST) [Arai]
Electronic structure of antiferromagnetic NiO in LDA+DMFT

24 October 2007 (Wed)

Dr. Chunping Hu/(Institute for Solid State Physics, The University of Tokyo / JST-CREST) [Tateyama]
Recent progress on time-dependent density functional theory within linear response

10 October 2007 (Wed)

Dr. Xiao Hu (Group Leader of Strong-Coupling Modeling group, NIMS-CMSC) [Tateyama]
Physics of Vortex State in Type II Superconductor: From Basics to Applications

2 October 2007 (Tue)

Prof. Koichi Kusakabe (Graduate School of Engineering Science, Osaka University) [Tateyama]
Density functional theory

18 July 2007 (Wed)

Dr. Shigeru Suehara (First-Principles Simulation group (II), NIMS-CMSC) [Sasaki]
Localized molecular orbital approach to the refractive index and nonlinear optical susceptibility : an ab initio calculation

11 July 2007 (Wed)

Dr. Masanori Kohno (Strong-Coupling Modeling group, NIMS-CMSC) [Tateyama]
Spinons in spatially anisotropic frustrated antiferromagnets

13 June 2007 (Wed)

Dr. Hiori Kino (First-Principles Simulation group (I), NIMS-CMSC) [Tateyama]
Quantum Monte-Carlo Study of Mn and Mn-oxide clusters

10 May 2007 (Thur)

Dr. Yoshifumi Noguchi (First-Principles Simulation group (II), NIMS-CMSC) [Solovyev]
First principles all-electron calculations for excited states of isolated systems using ring and ladder approximation

9 March 2007 (Fri)

Dr. Tatsuya Nakano (National Institute of Health Sciences / IIS, University of Tokyo) [Nara]
Application of fragment molecular orbital (FMO) method to nano-bio field

21 February 2007 (Wed)

Dr. Minoru Ohtani (Institute for Solid State Physics, University of Tokyo) [Tateyama]
First principles molecular dynamics simulations of electrochemical reactions

1 February 2007 (Thur)

Prof. Hanchul Kim (Korea Research Institute of Standards and Science) [Sasaki]
Molecular adsorption, foreign atom incorporation, and the formation of superstructures on Si(001)

25 January 2007 (Thur)

Prof. Moo Young Choi (Department of Physics, Seoul National University) [Hu]
Dynamics of driven systems - mode locking, symmetry breaking, and resonance

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20 December 2006 (Wed)

Prof. Yusuke Kato (Graduate School of Arts and Sciences, the University of Tokyo) [Tanaka]
Anomalous low-energy scattering in a Bose condensate

7 December 2006 (Thur)

Prof. M. L. Klein, FRS (Director of Laboratory for Research on the Structure of Matter
& Director of Center for Molecular Modeling, University of Pennsylvania) [Tateyama]
Proton shuttles and enzyme catalysis

16 November 2006 (Thur)

Dr. Yoshihide Yoshimoto (Institute for Solid State Physics, University of Tokyo) [Tateyama]
Simulation of liquid-crystal transition by an extended multicanonical method coupled with a first-principles calculation

2 November 2006 (Thur)

Dr. Jun Goryo (Department of Physics, Aoyama-Gakuin University) [Tanaka]
Deconfinement of vortices with continuously variable fractions of the unit flux quanta in two-gap superconductors

26 October 2006 (Thur)

Dr. Yasushi Shibuta (Department of Materials Engineering, University of Tokyo) [Ode]
Molecular Dynamics Simulation of formation process of single-walled carbon nanotubes

12 October 2006 (Thur)

Dr. Taizo Sasaki (First-Principles Simulation group (II), NIMS-CMSC) [Tateyama]
The Coulomb interactions and the chemical hardness

12 July 2006 (Wed)

Prof. Hiromi Nakai (Faculty of Science and Engineering, Waseda University) [Ohno]
New Trends in Quantum Chemical Calculations

29 June 2006 (Thur)

Dr. Shigeki Onoda (Tokura Spin Superstructure Project, ERATO, JST) [Tanaka]
Topological nature of anomalous Hall effect, dissipationless charge-transfer through insulating media, and magneto-electric effect

15 June 2006 (Thur)

Dr. JaeDong Lee (NIMS-ICYS) [Inoue]
Ultrafast dynamics of many-body interacting complexes

25 May 2006 (Thur)

Dr. Hisashi Kondo (Institute of Industrial Science, University of Tokyo / NIMS-CMSC) [Nara]
Quantum transport properties in nano-scale materials

11 May 2006 (Thur)

Dr. Masao Arai (First-Principles Simulation group (II), NIMS-CMSC) [Kobayashi]
Anisotropy of upper critical fields of conventional superconductivity: Effects of Fermi surface geometry

12 April 2006 (Wed)

Dr. Machiko Ode (Particle Simulation & Thermodynamics group, NIMS-CMSC) [Koyama]
Introduction to phase-field method and its applications

23 February 2006 (Thur)

Prof. Synge Todo (Department of Applied Physics, University of Tokyo) [Kouno]
The ALPS project: Open source software for simulation of quantum lattice models

9 February 2006 (Thur)

Prof. Byung Deok Yu (Department of Physics, University of Seoul) [Ohno]
First-principles calculations for the initial stages of the oxidation on Si(001) surfaces

25 January 2006 (Wed)

Prof. Nobuyasu Ito (Department of Applied Physics, University of Tokyo) [Nonomura]
The Avogadoro Challenge

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21 December 2005 (Wed)

Dr. Masato Shimono (Particle Simulation & Thermodynamics group, NIMS-CMSC) [Tateyama]
Molecular Dynamics Simulation for Metallic Glasses

16 November 2005 (Wed)

Prof. Michiel Sprik (Department of Chemistry, University of Cambridge) [Tateyama]
Ab initio molecular dynamics simulation of molecular radicals in solution

9 November 2005 (Wed)

Prof. Mike J. Gillan (Department of Physics & Astronomy, University College London) [Miyazaki]]
Quantum Monte Carlo methods for the surface chemistry of oxide materials

25 October 2005 (Tue)

Dr. Atsushi Yamasaki (Max-Planck-Institut fuer Festkperforschung, Stuttgart) [Solovyev]
Introduction to the NMTO method: Direct generation of Wannier functions and its applications

12 October 2005 (Wed)

Dr. Ryo Maezono (First-Principles Simulation group (II), NIMS-CMSC) [Tateyama]
Interpretation of Hund's multiplicity rule

6 October 2005 (Thu)

Dr. Yoshitaka Tateyama (First-Principles Simulation group (I), NIMS-CMSC) [Sasaki]
New density-functional MD methods for redox (electron-transfer) reactions

3 October 2005 (Mon)

Dr. Marcella Iannuzzi (Physical Chemistry Institute, Unversity of Zurich) [Tateyama]
All electron calculations in condensed matter: the GAPW approach

15 September 2005 (Thu)

Prof. Sean C. Smith (Centre for Computational Molecular Science, The University of Queensland ) [Onodera]
First Principles Computational Studies of Hydrogen Storage in Pure Mg and in Novel Mg Nanocomposites

21 July 2005 (Thu)

Dr. Yoshihiro Suwa (Particle Simulation & Thermodynamics group, NIMS-CMSC) [Koyama]
Computer simulation of grain growth in three dimensions by the phase field model

14 July 2005 (Thu)

Prof. Masashi Tachiki (NIMS) [Tanaka]
Terahertz Emission using High Temperature Superconductors

23 June 2005 (Thu)

Dr. Ferdi Aryasetiawan (Research Institute for Computational Sciences, AIST) [Kino]
Merging first-principles and model approaches: GW+DMFT

9 June 2005 (Thu)

Prof. Mauro Boero (Institute of Physics, University of Tsukuba) [Kino]
Charge localization phenomena in synthetic DNA

2 June 2005 (Thu)

Dr. Junichi Inoue (NIMS-ICYS / Nanomaterials Lab., NIMS) [Tanaka]
Photonic Anderson Model -Hybridization theory between localized mode and free propagating mode for light scattering from a dielectric sphere-

26 May 2005 (Thu)

Dr. David Bowler (NIMS-ICYS / Dept. of Physics & Astronomy, University College London) [Tateyama]
Correlated Electron-Ion Dynamics: quantum molecular dynamics with exchange of energy between ions and electrons

18 May 2005 (Wed)

Dr. Igor Solovyev (First-Principles Simulation group (II), NIMS-CMSC) [Tateyama]
Construction of low-energy effective Hamiltonians using Wannier functions formalism

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