The methods are used across physics, chemistry, and biology to study everything from heterogeneous catalysis to wet DNA . Core Theoretical Differences 1 Setting the stage: why ab initio molecular dynamics?
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 Ab initio molecular dynamics: basic theory and ...
It unifies electronic structure theory (quantum mechanics) with classical molecular dynamics (Newtonian motion) . The methods are used across physics, chemistry, and
Because it does not rely on empirical parameters, it can accurately model the breaking and making of chemical bonds in complex systems . The title you are referring to is likely
The title you are referring to is likely the highly cited book by Dominik Marx and Jürg Hutter .
