Welcome

Overview:

"Kobe workshop for material design on strongly correlated electrons in molecules and materials" concentrates on showcasing the advances and achievements in methods for describing strong correlation in materials and molecules and computing properties in order to facilitate material design.

This workshop includes talks from both younger and more established researchers on the topics:

1. Theory and development of computational methods for molecules and materials to assess properties of molecules and materials,
2. Theory and development of methods to construct molecules and materials with desired properties,
3. Analytic and computational results.

We welcome you to join the workshop.

Please contact James Anderson by February 12th (contact info at the bottom of the page) with the following information so we know how many will attend:

• Your name:
• Your affiliation:

Organizers:

• James S. M. Anderson
• Yuichi Otsuka
• Shigetoshi Sota
• Seiji Yunoki
• Takahito Nakajima

Supported by:

• FOCUS Establishing Supercomputing Center of Excellence

Speakers

Invited speakers:

Paul W. Ayers

Department of Chemistry and Chemical Biology, McMaster University

Annika Bande

Institute of Methods for Material Development and Joint Ultrafast Dynamics Lab JULiq in Solutions and at Interfaces, Freien Universität Berlin

Aron Beekman

Department of Physics & Research and Education Center for Natural Sciences, Keio University

Jeng-Da Chai

Department of Physics, National Taiwan University

Juan Ignacio Rodriguez Hernandez

Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional

Mohammad Khazaei

Computational Materials Science Unit, National Institute for Materials Science

Sergei Manzhos

Department of Mechanical Engineering, National University of Singapore

Hiroyuki Nakashima

Quantum Chemistry Research Institute

Maho Nakata

Advanced Center for Computing and Communication, RIKEN

Mario Piris

Kimika Fakultatea, Euskal Herriko Unibertsitatea

Hiroshi Shinaoka

Department of Physics, Saitama University

Seiichiro Ten-no

Graduate School of System Informatics, Kobe University

Wataru Uemura

Institute for Solid State Physics, University of Tokyo

Program

Book of abstracts (pdf file, updated on Feb. 16)

Wednesday, February 17 (Day1)

09:30-	Registration
10:00
10:05-	Opening Remarks
10:10
	Session 1 (Chair: Mario Piris)
10:10-	Paul W. Ayers, Department of Chemistry and Chemical Biology, McMaster University
10:55	Methods for strong correlation from the wavefunction forms of exactly solvable models
10:55-	Wataru Uemura, Institute for Solid State Physics, University of Tokyo
11:40	Configuration interaction with antisymetrized geminal powers
11:40-	Photo
11:50
11:40-	Lunch
13:10
	Session 2 (Chair: Paul W. Ayers)
13:10-	Seiichiro Ten-no, Graduate School of System Informatics, Kobe University
13:55	TBA
13:55-	Hiroyuki Nakashima, Quantum Chemistry Research Institute
14:40	Solving the Schrödinger equations of interstellar molecules
14:40-	Break
15:10
	Session 3 (Chair: Seiichiro Ten-no)
15:10-	Mario Piris, Kimika Fakultatea, Euskal Herriko Unibertsitatea
15:55	Natural Orbital Functional Theory: an alternative to DFT
15:55-	Maho Nakata, Advanced Center for Computing and Communication, RIKEN
16:40	The PubChemQC Project: a large chemical database from the first principle calculations

Thursday, February 18 (Day2)

	Session 4 (Chair: Annika Bande)
9:50-	Sergei Manzhos, Department of Mechanical Engineering, National University of Singapore
10:35	Large-scale density functional based methods from the perspective of computational materials science
10:35-	Jeng-Da Chai, Department of Physics, National Taiwan University
11:20	TAO-DFT and its applications to zigzag graphene nanoribbons
11:30-	K Computer Presentation / Photo
12:00
12:10-	Lunch
13:20
	Session 5 (Chair: Sergei Manzhos)
13:20-	Annika Bande, Institute of Methods for Material Development and Joint Ultrafast Dynamics Lab JULiq in Solutions and at Interfaces, Freien Universität Berlin
14:05	Electron Dynamics of Ultrafast Energy Transfer Processes in Quantum Dots
14:05-	Juan Ignacio Rodriguez Hernandez, Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional
14:50	Theoretical study on the structural, electronic and optical properties of nanostructures used in organic solar cells
14:50-	Break
15:05
	Session 6 (Chair: TBA)
15:05-	Aron Beekman, Department of Physics & Research and Education Center for Natural Sciences, Keio University
15:50	Duality methods in quantum melting phase transitions
15:50-	Hiroshi Shinaoka, Department of Physics, Saitama University
16:35	Relativistic first-principles study of pyrochlore oxides
16:35-	Mohammad Khazaei, Computational Materials Science Unit, National Institute for Materials Science
17:20	Electronic structures of MAX phases and MXenes
17:20-	Closing Remarks
17:25

Venue

The workshop will be held at RIKEN Advanced Institute for Computational Science (AICS).

Access:

Access details: [RIKEN/AICS Official Website] http://aics.riken.jp/en/map

Kobe Airport (about 5 min., JPY 250.-)

1. Take the Port Liner monorail and get off at the next station, "K Computer Mae"

Osaka International Airport (about 90 min., JPY 1,330.-)

1. Take the Osaka Airport Limousine bus to "Sannomiya" (Kobe), and then take the Port Liner monorail to "K Computer Mae" station.

Kansai International Airport

1. Take the free bus from Kansai International Airport to board the High-Speed Ferry to Kobe Airport, and then take the Port Liner monorail to "K Computer Mae" station. (about 40 min., JPY 1,850.-)
2. Take the Osaka Airport Limousine bus to get "Sannomiya" (Kobe) and then take the Port Liner monorail to get the "K Computer Mae" station. (about 100 min., JPY 2,230.-)

Accommodation:

Below is a list of the hotels near the venue.

Please ask hotels directly for availability and rates.

• Kobe Portopia Hotel
• Ariston Hotel Kobe
• Hotel Pearl City Kobe
• Hotel Crown Palais Kobe
• Sunrute Hotel Sopra Kobe
• Kobe Sannomiya Tokyu Rei Hotel
• Hotel Piena Kobe
• Toyoko Inn Sannomiya No. 1
• Toyoko Inn Sannomiya No. 2
• Sannomiya Terminal Hotel

Contact Us

For further information and help, please contact us.

Computational Materials Science Research Team,

RIKEN/AICS, Kobe, Hyogo 650-0047, Japan

e-mail:

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