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Figure 1. Various methodologies are utilized in the simulation of materials and materials, such as quantum mechanical calculations at the nanometer (nm) level, classical mechanical force fields at the scale of tens to hundreds of nanometers, continuum dynamics calculations at the macroscopic scale, and calculations that mix simulations at different scales. These simulations are already playing a key role in a wide range of basic research and application development fields in combination with informatics techniques. Recently, there have been active efforts to introduce machine learning techniques to radically accelerate simulations, but research on introducing machine learning techniques to quantum mechanical electronic structure calculations, which form the basis of high-scale simulations, is still insufficient.
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KAIST Atomic-Scale Device Simulation Lab
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