Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful, yet very demanding technique in computational quantum chemistry. Performing a BOMD simulation require, for each time step, to compute the energy and forces for a quantum mechanical system,…
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful, yet very demanding technique in computational quantum chemistry. Performing a BOMD simulation require, for each time step, to compute the energy and forces for a quantum mechanical system,…