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 ...
The book provides a systematic derivation of this specific approach, correcting several common misconceptions in research literature . The methods are used across physics, chemistry, and