Mathematical and Computational Methods in Quantum Chemistry

Semiclassical electron dynamics in crystals

Qian Niu

The University of Texas at Austin

I will present the semiclassical theory of electrons in crystal solids, which bridges the atomic-scale band structure of electronic quantum states to the larger scale transport problem. To first order accuracy in the electromagnetic fields, the theory not only requires the knowledge of energy dispersion, but also on the Berry curvature and magnetic moment of the Bloch states, all of which can be obtained from first-principles calculations. The theory has now been widely applied for quantitative understanding of electronic properties in solids. I will also present our recent breakthrough on the formulation to second order accuracy in the fields.