Extended Born-Oppenheimer Molecular Dynamics

Also Consider

Synapse has enriched 2 closely related papers on similar clinical questions. Consider them for comparative context:

1. 1Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals2004 · 49 citations
2. 2<i>Ab initio</i> molecular dynamics: Propagating the density matrix with Gaussian orbitals2001 · 615 citations