We propose and implement an alternative approach to the original Carâ€“Parrinello method where the density matrix elements ~instead of the molecular orbitals ! are propagated together with the nuclearâ€¦ (More)

The photodissociation of s-tetrazine via a three-body fragmentation channel (C2N2H2! 2HCN+N2) has been studied by ab initio direct classical trajectory calculations using Hartreeâ€“Fock and densityâ€¦ (More)

In Ref. 1 the authors discuss the curvy-extendedLagrangian molecular dynamics curvy-ELMD approach to ab initio molecular dynamics, which is similar to our atomcentered density-matrix propagation ADMPâ€¦ (More)

In a recently developed approach to ab initio molecular dynamics~ADMP!, we used an extended Lagrangian to propagate the density matrix in a basis of atom centered Gaussian functions. Results ofâ€¦ (More)

When we look up into the sky, it is hard not to think about how vast the universe is. Our universe is estimated to contain around 100 billion galaxies with each galaxy having around 100 billionâ€¦ (More)

A generalization is presented here for a newly developed approach to ab initio molecular dynamics, where the density matrix is propagated with Gaussian orbitals. Including a tensorial fictitious massâ€¦ (More)