Manuscript Topics

Computational materials science is a multidisciplinary field that computational simulations are performed to predict new materials or to provide insight into novel physical and chemical phenomena of existing materials.
This special issue on computational materials science will cover a wide range of cutting-edge topics ranging from method development to the applications of existing simulation tools, e.g., the ones based on density functional theory. For the method development, we welcome the contributions such as data-driven materials discovery and machine learning. For the applications, the materials of interest are low-dimensional materials, metal alloys, and energy-related materials.

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