electronics structure
As a result of recent successes in describing and perdicting properties of materials, atomistic simulations in general and electronic stucture calculations in particularly have become increasingly important in the fields of physics and chemistry over the past decade, especially with the advance of present-day, high-performance computer. Assuming a knowledge of the types of atoms comprising any given material, a computational approach enables us to answer two basic question:
- what is the atomic structure of the material?
- what are its electronic properties?