Ab Initio Techniques
Numerically solving Schrodingerís equation.
One major approximation; the effect on any one electron from all the other electrons (a very serious many body problem) is wrapped up into a term called the exchange-correlation.
Methods used:
- Density Functional Theory
- Generalised Gradient Approximation for Exc
- Ultrasoft, non-norm-conserving pseudo-potentials and/or PAW for the interactions between valence electrons and the tightly bound core electrons