Navigation path

Electronic models

Electronic models (PDF version, 2.58MB) explain phenomena of atomic or molecular systems at quantum level like electronic configuration and band structure. The descriptions are based on the Schrödinger equation and the models make approximations for the two elements:

  1. The Hamiltonian operator represents the total energy and takes different forms depending on the external forces acting on the material.
  2. The wave function representing, at each moment in time, the positions, momenta and spins of all particles in the system.

The different approaches for solving the Schrödinger equation are presented and illustrated by the use in NMP FP7 materials projects. This shows the wide scope of applicability of electronic models.