MASP2012

Workshop: June 25th -July 1st and July 3rd-11th, 2012
Symposium: July 2nd, 12th, and 13th, 2012

excited state, superconductivity, and quantum monte carlo

July 2 (Mon)

Name
(Affiliation)

Title

9:30 -

L. Mitas
(North Carolina State University)

Spins as quantum variables in electronic structure quantum Monte Carlo calculations

10:00 -

I. Solovyev
(National Institute for Materials Science)

Magnetic inversion symmetry breaking and ferroelectric activity in perovskite manganese oxides

10:30 -

H. Gross
(Max Planck Institute for Materials Physics)

Reduced-density-matrix functional theory of weakly and strongly correlated systems

11:00 -

R. Arita
(The University of Tokyo)

High-temperature Superconductivity in Layered Nitrides: Insights from Density-functional Theory for Superconductors

11:30 -

S. Shin
(ISSP)

Laser-ARPES study on Fe-pnictide superconductors

LUNCH

LUNCH

LUNCH

13:30 -

C. Hu
(Tokyo University of Science)

Nonadiabatic couplings from time-dependent density functional theory: Progress and challenges

14:00 -

K. Nobusada
(Institute for Molecular Science)

Near-Field Excitation Dynamics in Nanostructures: Nonuniform and Self-Consistent Light Matter Interaction

14:30 -

K. Misawa
(Tokyo University of Agriculture and Technology)

Vibrational wave-packet control in cyamine dye molecules

15:00 -

T. Tahara
(RIKEN)

Nuclear dynamics of reacting molecules studied by ultrafast spectroscopy with 10-fs pulses

15:30 -

BREAK

BREAK

16:00 -

M. Rohlfing
(University of Osnabruck)

Many-body perturbation theory: from molecular adsorbates to paired nanotubes

16:30 -

A. Marini
(National Research Council)

Excitonic collapse in solids driven out-of-equilibrium by ultra-strong laser pulses

17:00 -

Y. Noguchi
(ISSP)

Massively parallel all-electron GW+Bethe-Salpeter calculations: development and application

17:30 -

K. Yamauchi
(Osaka University)

Charge-order-induced multiferroicity in transition-metal oxides

18:00 -

Banquet

Banquet

dissipation, van der Waals interaction, and interface

July 12 (Thurs)

Name
(Affiliation)

Title

13:00 -

M. Di Ventra
(University of California)

Stochastic Time-Dependent Current-DFT: a functional theory of open quantum systems

13:30 -

K. Ando
(Kyoto University)

Electron transfer pathway analysis in large biomolecules

14:00 -

Y. Gohda
(The University of Tokyo)

First-principles interface science: Structures and electronic states

14:30 -

H. Katayama-Yoshida
(Osaka University)

Computational Nano-Materials Design of High-Efficiency Photovoltaic Solar Cells in Cu(In,Ga)Se2 and Cu2ZnSn(Se,S)4 by Two-dimensional Spinodal Nano-decomposition: Beyond-LDA and Multi-scale Simulation

15:00 -

BREAK

BREAK

15:30 -

J. Dobson
(Griffith University)

Some 5th rung correlation energy functionals

16:00 -

O. Anatole von Lilienfeld
(Argonne National Laboratory)

Fast and accurate modeling of interatomic energies with machine learning

16:30 -

T. Ono
(Osaka University)

First-principles study on transport properties of carbon based nano-systems

17:00 -

POSTER

POSTER

18:00 -

Banquet

Banquet

interface and large scale simulation

July 13 (Fri)

Name
(Affiliation)

Title

9:40 -

M. Sprik
(University of Cambridge)

Density functional theory modelling of transition metal oxide-water interfaces

10:10 -

M. Bjorketun
(Technical University of Denmark)

Atomic-scale modeling of the electrochemical interface

10:40 -

T. Ogitsu
(Lawrence Livermore National Laboratory)

Improving performance of electrochemical devices: How can ab-initio simulations help?

11:10 -

BREAK

BREAK

11:30 -

F. Gygi
(University of California)

Acceleration of Hartree-Fock and Hybrid Density Functional Simulations using Recursive Subspace Bisection

12:00 -

J. Iwata
(The University of Tokyo)

Real-space grid density functional theory calculations

12:30 -

I. Hamada
(Tohoku University)

Van der Waals density functional applied to adsorption systems

ISSP-CMSI international workshop/symposium on

MAterial Simulation in Petaflops era (MASP2012)

excited state, superconductivity, and quantum monte carlo

dissipation, van der Waals interaction, and interface

interface and large scale simulation

excited state, superconductivity, and quantum monte carlo
July 2 (Mon)	Name (Affiliation)	Title
9:30 -	L. Mitas (North Carolina State University)	Spins as quantum variables in electronic structure quantum Monte Carlo calculations
10:00 -	I. Solovyev (National Institute for Materials Science)	Magnetic inversion symmetry breaking and ferroelectric activity in perovskite manganese oxides
10:30 -	H. Gross (Max Planck Institute for Materials Physics)	Reduced-density-matrix functional theory of weakly and strongly correlated systems
11:00 -	R. Arita (The University of Tokyo)	High-temperature Superconductivity in Layered Nitrides: Insights from Density-functional Theory for Superconductors
11:30 -	S. Shin (ISSP)	Laser-ARPES study on Fe-pnictide superconductors
LUNCH	LUNCH	LUNCH
13:30 -	C. Hu (Tokyo University of Science)	Nonadiabatic couplings from time-dependent density functional theory: Progress and challenges
14:00 -	K. Nobusada (Institute for Molecular Science)	Near-Field Excitation Dynamics in Nanostructures: Nonuniform and Self-Consistent Light Matter Interaction
14:30 -	K. Misawa (Tokyo University of Agriculture and Technology)	Vibrational wave-packet control in cyamine dye molecules
15:00 -	T. Tahara (RIKEN)	Nuclear dynamics of reacting molecules studied by ultrafast spectroscopy with 10-fs pulses
15:30 -	BREAK	BREAK
16:00 -	M. Rohlfing (University of Osnabruck)	Many-body perturbation theory: from molecular adsorbates to paired nanotubes
16:30 -	A. Marini (National Research Council)	Excitonic collapse in solids driven out-of-equilibrium by ultra-strong laser pulses
17:00 -	Y. Noguchi (ISSP)	Massively parallel all-electron GW+Bethe-Salpeter calculations: development and application
17:30 -	K. Yamauchi (Osaka University)	Charge-order-induced multiferroicity in transition-metal oxides
18:00 -	Banquet	Banquet
dissipation, van der Waals interaction, and interface
July 12 (Thurs)	Name (Affiliation)	Title
13:00 -	M. Di Ventra (University of California)	Stochastic Time-Dependent Current-DFT: a functional theory of open quantum systems
13:30 -	K. Ando (Kyoto University)	Electron transfer pathway analysis in large biomolecules
14:00 -	Y. Gohda (The University of Tokyo)	First-principles interface science: Structures and electronic states
14:30 -	H. Katayama-Yoshida (Osaka University)	Computational Nano-Materials Design of High-Efficiency Photovoltaic Solar Cells in Cu(In,Ga)Se2 and Cu2ZnSn(Se,S)4 by Two-dimensional Spinodal Nano-decomposition: Beyond-LDA and Multi-scale Simulation
15:00 -	BREAK	BREAK
15:30 -	J. Dobson (Griffith University)	Some 5th rung correlation energy functionals
16:00 -	O. Anatole von Lilienfeld (Argonne National Laboratory)	Fast and accurate modeling of interatomic energies with machine learning
16:30 -	T. Ono (Osaka University)	First-principles study on transport properties of carbon based nano-systems
17:00 -	POSTER	POSTER
18:00 -	Banquet	Banquet
interface and large scale simulation
July 13 (Fri)	Name (Affiliation)	Title
9:40 -	M. Sprik (University of Cambridge)	Density functional theory modelling of transition metal oxide-water interfaces
10:10 -	M. Bjorketun (Technical University of Denmark)	Atomic-scale modeling of the electrochemical interface
10:40 -	T. Ogitsu (Lawrence Livermore National Laboratory)	Improving performance of electrochemical devices: How can ab-initio simulations help?
11:10 -	BREAK	BREAK
11:30 -	F. Gygi (University of California)	Acceleration of Hartree-Fock and Hybrid Density Functional Simulations using Recursive Subspace Bisection
12:00 -	J. Iwata (The University of Tokyo)	Real-space grid density functional theory calculations
12:30 -	I. Hamada (Tohoku University)	Van der Waals density functional applied to adsorption systems