I . Basics of MD simulation

This is a site I found very interesting and covers almost all quintessential information about MD simulation. It's a worthwhile investment to follow this page and the links it provide.

II . Why CPMD works ?

If you have been introduced to CPMD, you might as well wonder how a classical simulation entails most quantum aspects and abide by the Born-Oppenheimer surface. This paper gives a detailed theoretical explaination for the same. I hope you will enjoy this information as well.

III . What is CPMD ?

A nice introduction to CPMD. Really cleares the air around the concepts like fictitious newtonian dynamics of electrons and extended lagrangian.