PREDICTING PROPERTIES OF MATTER FROM ELECTRONIC STRUCTURE – RECENT DEVELOPMENTS
Imagination is more important than knowledge
Quantum molecular dynamics (QMD)
Of all the recent methods for computing the properties of materials from electronic equations, one stands out: i.e. the quantum molecular dynamics (QMD) simulations pioneered by Car and Parrinello in 1985 . This work and subsequent developments have led to a revolution in the capabilities of theory to treat real, complex molecules, solids, and liquids including thermal motion (molecular dynamics), with the forces derived from the electrons treated ...