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This one day workshop is organized by the joint project team to develop the platforms for functional nano particles and the core/advanced technology for computational nanoscience platforms. This special workshop will focus on the advanced materials design tools that can strengthen the capability of the thematic nanomaterials design platform.
Following topics will be extensively discussed in this invited-only workshop.
- Global Scale Database of Computational Materials Properties
- Present Status of Materials Big Data and Materials Informatics
- Computational Nanoscience Platform
- Automated Force Field Development
- Accelerated Molecular Dynamics Simulation and its Applications
- Efficient Methods for Electronic Structure Calculation
- QM/MM hybrid method for Electro-chemical Reaction Simulation
- Simulations in Extreme Scale
Final Program is available. [PDF]
Invited Speakers (Finalized)
- Prof. Chris Wolverton (Northwestern Univ. USA)
“Accelerating Materials Discovery with Data-driven Atomistic Computational Tools”
- Prof. Kenta Hongo (Japan Advanced Institute of Science and Technology, Japan)
“A New Molecular Design Based on Bayesian Inference and First-Principles Simulations”
- Dr. Chiho Kim (University of Connecticut, USA)
“Machine Learning Assisted Design of Polymer Dielectrics”
- Prof. Oleg Prezhdo (University of Southern California, USA)
“Recent Advances in Non-adiabatic Molecular Dynamics Simulations of Nanoscale Materials”
- Prof. Aiichiro Nakano (University of Southern California, USA)
“Computational Synthesis and Characterization by Quantum and Reactive Molecular Dynamics”
- Dr. Art Voter (Los Alamos National Lab., USA)
“Recent Developments in Accelerated Molecular Dynamics Methods”
- Prof. Giulia Galli (Univ. Chicago, USA)
“Optimizing Materials for Solar Energy Conversion: The Role of Defects and Interfaces”
- Prof. Thomas A. Niehaus (Univ. of Lyon1 & ILM, France)
“Light Absorption of Contacted Molecules: Insights and Impediments from Atomistic Simulations”
- Dr. Yoshifumi Nishimura (Waseda Univ., Japan)
“Development of Large-scale Quantum Mechanical Molecular Dynamics Simulation: Divide-and-conquer Density Functional Tight-binding Approach”
- Prof. Kazuhiro Yanaba (Tsukuba Univ., Japan)
“Nonlinear Optics from ab-initio Electron Dynamics Calculation: a Computational Challenge”
Poster Presentations
- “Concept of Tehmatic Platforms for Electrochemistry” (Seungchul Kim, KIST)
- “Prediction of Shape, Atomic Distribution and Structural Stability of Nano Particle Catalyst” (Byeong-Joo Lee, POSTECH)
- “OORI-QNANO: An Effective Approach Code for the Design of Semiconductor Nanostructures for Optoelectronic Applications” (Yong-Hoon Kim, KAIST)
- “Automation of DFT Calculations of Molecular Surface Reaction on Metal Alloys” (Chanwoo Lee, KIER)
- “Contents Management System for Nano Materials Design Platform” (Kwang-Ryeol Lee, KIST and Minho Lee, Virtual Lab Co., Ltd.)
- “Theoretical Core Level Spectroscopy of Metals and Their Oxide Surfaces” (Aloysius Soon, Yonsei Univ.)
- “Implementation and Applications of Time-accelerated Dynamics (TAD)” (Art Cho, Korea University)
- “Recent Development of Effective Quantum-based Simulation Method” (Seungmi Lee, KRISS)
- “The Role of Room Temperature Ionic Liquid in Electrochemical Co2 Reduction” (Hyeongjoon Kim, KAIST)
- “Machine Learning Prediction of Double Perovskite Bandgaps” (Hyunju Chang, KRICT)
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