 Prediction of crystal properties by numerical simulation

Prediction of crystal properties by numerical simulation refers to the use of computational methods to model and analyze the structural, electronic, thermal, and mechanical properties of crystals. This approach leverages numerical algorithms and simulations to provide insights that are often difficult or impossible to obtain through experimental techniques. The primary methods used in such simulations include: 1. **Density Functional Theory (DFT)**: A quantum mechanical modeling method used to investigate the electronic structure of many-body systems.