How Do Ab Initio Methods Contribute to Material Design?
By applying ab initio methods, researchers can predict and tailor the electronic, optical, and mechanical properties of nanomaterials. For instance, DFT calculations can be used to determine the band structure of semiconductors, enabling the design of more efficient solar cells or transistors. Similarly, ab initio methods can reveal the catalytic properties of nanoparticles, informing the development of more effective catalysts for chemical reactions.
