Program and Abstract for printing (PDF file)

Workshop program PDF file
Symposium program PDF file

Workshop Program (tentative):

Place : Seminor Room #A615 ISSP 6th Floor
Week 1 (19-20 July)

Speaker Topic/AbstractPDF
July 19, Thr. Michele Casula 10:30-11:00Introduction to the variational and diffusion Monte Carlo methods PDF file
Michele Casula 11:30-12:30Non local pseudopotentials in the diffusion Monte Carlo framework N/A
July 20, Fri.Jindrich Kolorenc 14:00-15:00Diffusion Monte Carlo simulations of crystalline FeO under pressure PDF file

Week 2 (23-27 July)

July 23, Mon.Giulia Galli 11:00-12:00First principle simulations of water in confined and compressed statesPPT file
Francois Gygi 14:00-15:00Implementation of First-Principles Molecular Dynamics on Large-Scale ComputersPDF file
July 24, Tue.Giulia Galli 11:00-12:00Quantum simulations of the structure and electronic peoperties of waterPPT file
Tadashi Ogitsu 14:00-15:00First-principles studies of materials under extreme conditionsPPT file
July 25, Wed.Ferdi Aryasetiawan 11:00-12:00Merging first-principles and model approachesPPT file
Hisazumi Akai 14:00-15:00Green's function method and its application to first-principles calculation of electric transport phenomenaPDF file
July 26, Thu.Osamu Sugino 11:00-12:00Chemical reactions: on the Born-Oppenheimer surface and beyondPPT file
Takeo Fujiwara 14:00-15:00Large-scale electronic structure calculation theory and its applicationPDF file
July 27, Fri.Igor Solovyev 11:00-12:00LDA+U: fundamentals, open questions, and recent developments PPT file
Sergey Savrasov 14:00-15:00From LDA+U to LDA+DMFTPPT file

Week 3 (30-31 July)

July 30, Mon.Roberto Car 11:00-12:00Dipolar correlations in water from ab-initio MDN/A
Annabella Selloni 14:00-15:00The surface science of TiO2: Insights from first-principles simulationsN/A
Ryo Maezono 17:00-18:00Pseudo potential QMC calculations of Porphyrin complexesPPT file
July 31, Tue.Kieron Burke 11:00-12:00Fundamentals of TDDFTPPT file
John Dobson 14:00-15:00Dispersion (van der Waals) forces and Density Functional TheoryN/A
Ryotaro Arita 17:00-18:00Methods for electronic structure calculations with dynamical mean field theory: An overview and recent developmentsPPT file

Week 4 (6-10 August)

August 6, Mon.Shinji Tsuneyuki 11:00-12:00Transcorrelated method: another possible way towards electronic structure calculation of solidsPDF file
Roberto Car 14:00-15:00Theory and simulation of transport at the nanoscaleN/A
August 7, Tue.Eberhard K.U. Gross 11:00-12:00Time-dependence in quantum transport through nanostructuresPDF file
Yasutami Takada 14:00-15:00The electron self-energy in the Green's-function approach: Beyond the GW approximationPDF file
August 8, Wed.Andreas Savin 11:00-12:00Using wave functions and DFTPDF file
Kimihiko Hirao 14:00-15:00Molecular Theory for Large SystemsPDF file
August 9, Thr.Kieron Burke 11:00-12:00Applications of TDDFTN/A
Eberhard K.U. Gross 14:00-15:00TDDFT beyond the linear regime: Analysis and optimal control of electron dynamicsPDF file
August 10, Fri.Eberhard K.U. Gross 11:00-12:00Degeneracies, orbital currents and non-collinear magnetism: How far can we get with current-density functional theory and orbital functionalsPDF file

Symposium Program:

Place : Main Lecture Hall #A632 ISSP 6th Floor

August 1 (Wed.)August 2 (Thr.)August 3 (Fri.)
9:10 Opening
9:30 Eberhard K.U. Gross: How to predict the critical temperature of superconductors: A density functional perspective John Dobson: Unusual Aspects of Dispersion Forces in Nanostructures Igor Solovyev: Combining DFT and many-body methods to understand correlated materials
10:00 Kazuhiro Yabana: Simulation for electron dynamics in solid under intense laser pulse Kieron Burke: PBEsol, a generalized gradient approximation for solids and their surfaces Takashi Miyake: Wannier function approach to electronic excitation spectra
10:30 Arkady Krasheninnikov: Simulations of irradiation-induced effects in carbon nanostructures Kouichi Kusakabe: Multi-reference density functional theory for Mott's insulators and electron-electron interaction mediated superconductivity Shinji Tsuneyuki: A wave-function approach to solids
11:00 Coffee break Coffee break Coffee break
11:30 Hisazumi Akai: Exact Exchange Method Applied to Diluted Magnetic Semiconductors Masahiko Higuchi: Extended constrained-search theory and its applications Ryotaro Arita: First-principles scheme for strongly correlated electron systems with maximally localized Wannier functions: Application to black sodalite
12:00 Takeo Fujiwara: First Principles Electronic Structure Calculations for Strongly Correlated Systems Vladimir Nazarov: Nonlocal exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of an electron liquid Hideaki Maebashi: Pseudo-quantum criticality in electron liquids exhibited in expanded alkali metals
12:30 Sergey Savrasov: Predictive Capabilities for Strongly Correlated Systems: Spectral Density Functional Theory and its Applications Lunch Lunch
13:00 Lunch
14:00 Roberto Car: The hydrophobic effect in water: suprises from ab-initio MD Shigenori Tanaka: Biomolecular calculations based on electron-correlated fragment molecular orbital methods
14:30 Giulia Galli: Recent progress in the description of excited state properties of liquids and nanostructures Kenji Hirose: Quantum Transport Calculations through Molecules and Carbon Nanotubes Yutaka Imamura: Time-dependent density functional theory for core excited states
15:00 Minoru Otani: First principles description of electrochemical reactions at water/Pt(111) interface Angelica Zacarias: Density Matrix Functional Theory for Molecules and Solids Closing (-15:10)
15:30 Yoshitaka Tateyama: Density-functional constrained molecular dynamics energy gap (DF-CMD-EG) method for free energy calculation of chemical reaction coupled to electron transfer Annabella Selloni: Surface defects and doping in TiO2
16:00 Coffee break Coffee break
16:30 Tsuyoshi Miyazaki: Developments and applications of a linear-scaling DFT code CONQUEST Takao Tsuneda: Long-range corrected TDDFT and its applications
17:00 Tadashi Ogitsu: Ab-initio study of the ground state structure of elemental boron Chunping Hu: Formal derivation of nonadiabatic couplings from time-dependent density functional theory and the extension within modified linear response
17:15 Kenji Shiraishi: How can first principles calculations give large contributions to industries?
17:30 Francois Gygi: Computation of Maximally Localized Wannier Functions and Compact Representations of Kohn-Sham Invariant Subspaces
17:45 Shigeo Maruyama: Exciton transition energy in photoluminescence of single-walled carbon nanotubes
18:00 Yoshihide Yoshimoto: Extended multicanonical method combined with thermodynamically optimized potential
18:15 Poster Banquet

Poster session

18:15-19:45 August 1 (Wed.)

P01Kanako Yoshizawa Improved STLS approach to the correlation energy of the spin polarized electron gas
P02Masayoshi Shimomoto Effect of Quantum Fluctuations on the Binding Nature of Three- and Four-body Coulomb systems
P03Mineo Saito Two-component density functional calculations on lifetimes of positrons in a variety of crystals
P04Youky Ono The non-empirical versatile calculation method of the van der Waals interaction for isolated systems
P05Keitaro Sodeyama Transcorrelated method applied to solids: total energy and band structure calculation
P06Oki Miura LDA+DMFT method with Iterative Perturbation Theory and its application to ferromagnetic bcc-Fe, fcc-Ni and anti-ferromagnetic NiO
P07Yoshiro Nohara Electronic structure of NiO and MnO by GW approximation starting from LSDA+U
P08Susumu Yamamoto Role of inter-site Coulomb interaction on charge and stripe order of La2-xSrxNiO4
P09Kazuaki Kobayashi First-principles study of 5H-BN
P10Takashi Koretsune Electronic structures of boron-doped single-walled carbon nanotube
P11Akira Ishii DFT study for ferromagnetic thin film of iron siliside on Si(111) surface
P12Kazuto Akagi Cycloaddition of Alkene Molecules on Si(100) Clean Surface
P13Hiroyasu Fujiwara An Epitaxial SiON Layer on a SiC Surface Studied by the Density Functional Theory
P14Masaaki Araidai First-principles study on surface atom evaporation under electron field emission
P15Tetsuya Morishita Polyamorphic transformations in liquid and amorphous silicon: A first-principles molecular-dynamics study
P16Minoru Otani A new approach to first principles calculation of charged surface/interface
P17Shuji Obata Heitler-London Type Start Functions in Real-Space Electronic State Calculations
P18Hirotoshi Hirai Simulation of Nonadiabatic Chemical Reaction using TD-DFT
P19Kazuya Shiratori Finite-temperature density functional calculation of a molecule in electrochemical environment
P20Kazuharu Koide An Unicursal method to give hydrogen atom placement of Hydrogen Hydrate Clathrate
P21Hiroyuki Matsuura Non-Perturbation Method on Quantum Electrodynamics (Atomic Shwinger-Dyson Method)
P22Kengo Nishio Electronic structure of polyicosahedral silicon nanostructures
P23Yosuke Kawashita TDDFT calculation for electron-ion dynamics in molecules under intense laser pulse