Ab-Initio Calculations

We have seen what the wave function looks like for a free particle of energy E – one or the other of the harmonic wave functions – and we have seen what it looks like for the

In conclusion we can Say that in conjunction with a quite precise reconstitution of the Wigner distribution to which the usual K-expansion is its asymptotic expan- sion we

In Fig. 3 we compare the ab initio phonon dispersion relation of a 共6,6兲 BN nanotube with the corresponding zone- folding dispersion relation. The zone-folding method works equally

L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des

Dreimal wurde in unserer Zeitperiode wegen des durch Taufe begründeten Hin- dernisses eine Dispens in Rom verlangt und erteilt, nämlich für die Ehe des Jakob Werlen

[13] Antonio Ambrosetti and David Ruiz, Radial solutions concentrating on spheres of nonlinear Schr¨ odinger equations with vanishing potentials.,

configurations, we have computed ab initio, by means of the MCHF method, the electronic hfs parameters relevant.. to the two-body far-configuration-mixing effects on

THERMODYNAMICS PROPERTIES One of the main advantage of using the TDEP method is that we can not only calculate a temperature depen- dent free energy but also extract from the