This study is motivated by recent applications of laser and electron irradiation to manipulate structures on the atomic scale and a time-dependent Hartree–Fock simulation method with a semi-empirical Hamiltonian is applied to the description of the transient ensuing the energy input. Small silicon clusters and organic molecules are used as showcase examples. The validity of the approach is discussed in the light of experiments and of other calculations.
1 Apr 2005
Volume: 33 Issue: 1-3 Pages: 351-355
Computational materials science