Ab initio treatment is breaking into the next stage after several decades of the local density approximation (LDA) and Car-Parrinello method. Several progresses have already been achieved in the electron gas theory such as GW approximation, which now is gradually possible to be applied to realistic materials to estimate absolute band gap values. Ab initio molecular dynamics based on the Car-Parrinello formalism can only seek for the most stable structur of the system within the Born-Oppenheimer approximation, and only very recently we have solved the time-dependent Schrodinger equation to trace chyemical reactions.
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