Computational materials science

Computational materials science is a multidisciplinary field that uses computational methods and simulations to investigate the properties and behaviors of materials at various scales, from atomic and molecular levels to macroscopic levels. This discipline combines aspects of physics, chemistry, materials science, and engineering to understand how materials behave under different conditions and to predict their properties based on their atomic or molecular structure. Key aspects of computational materials science include: 1. **Modeling and Simulation**: Computational materials scientists create models to simulate the behavior of materials.