https://www.selleckchem.com/pr....oducts/CP-690550.htm
The DFTB theory was combined with the isothermal Brownian-type molecular dynamics (MD) and metadynamics molecular dynamics (MMD) algorithms to perform simulation studies for Au clusters. Two representative DFTB parametrizations were investigated. In one parametrization, the DFTB-A, the Slater-Koster parameters in the DFTB energy function were determined focusing on the ionic repulsive energy part, Erep and the other, the DFTB-B, due attention was paid to the electronic band-structure energy part, Eband . Minimized structures of these
Respect!
Kommentar
Delen
