Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics
Fulvio Perrella,
Alessio Petrone,
Nadia Rega
Abstract:The atom-centered density matrix propagation (ADMP) method is an extended Lagrangian approach to ab initio molecular dynamics, which includes the density matrix in an orthonormalized atom-centered Gaussian basis as additional, fictitious, electronic degrees of freedom, classically propagated along with the nuclear ones. A high adiabaticity between the nuclear and electronic subsystems is mandatory in order to keep the trajectory close to the Born−Oppenheimer (BO) surface. In this regard, the fictitious electro… Show more
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