In solid state physics, the electronic band structure, or simply band structure, refers to the dispersion relation (the relation between energy versus momentum) of electrons in a crystal. According to Bloch's Theorem, electrons in a periodic potential have wavefunctions and energies which are periodic in wavevector up to a reciprocal lattice vector. In addition to the wavevector dependence, an electron can be on any one of an infinite set of bands. The band structure determines a material's electronic properties, optical properties, and a variety of other things.
Calculating band structures from first principles is a topic in theoretical solid state physics. A number of methods have been invented, including the nearly-free electron approximation, the tight binding approximation, the k.p method, Green's function methods, and many more.
The bandstructure is directly related to the crystalstructure of the material.
The inclusion of bandstructure in Monte Carlo simulations is discussed in Shichijo and Hess.
In the case of very high field transport, which requires the better physical model of the full bandstructure, it is also possible to use a hybrid approach which treats the less energetic particles with the non-parabolic band formulation.