Computational Materials Science for Energy-related Materials

Computational Materials Science for Energy-related Materials
히로시 미즈세키
Energy-related materials; simulation
Issue Date
Taishan Academic Forum - Environment and Energy Materials (TAF-EEM)
Computational modeling and simulation approach are among the areas of research, development, and application that have the most impact on the field of materials science. In addition, large computers, especially supercomputers have become powerful tools in materials science. In this report, I will present the factual status of high performance computing for materials science and discuss measures for future computer power, architecture, and computational methodology. As an application, I will present and discuss our calculation results regarding some novel properties of nanomaterials using our own program codes and commercial codes. This subject contains energy-related materials, such as novel gas storage materials, photovoltaics cell, nanoscale devices, and the design of advanced materials without hazardous elements. To design new materials and investigate a wide range of physical phenomena in novel materials, our group has developed integrating first principles methods with a wide array of computational techniques, including classical molecular dynamics, Monte Carlo methods, and model calculations.
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KIST Publication > Conference Paper
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