Ab Initio Molecular Dynamics: Basic Theory And ... -

The book provides a systematic derivation of this specific approach, correcting several common misconceptions in research literature .

Because it does not rely on empirical parameters, it can accurately model the breaking and making of chemical bonds in complex systems . Ab initio molecular dynamics: basic theory and ...

The title you are referring to is likely the highly cited book by Dominik Marx and Jürg Hutter . The book provides a systematic derivation of this

The defining feature of the methods described in this text is that they enable force calculations . Instead of using pre-defined, fixed interaction potentials (classical molecular dynamics), the forces acting on the nuclei are computed directly from electronic structure calculations as the simulation proceeds . Key Features of the Book & Method fixed interaction potentials (classical molecular dynamics)