This preview shows pages 1–4. Sign up to view the full content.
This preview has intentionally blurred sections. Sign up to view the full version.
View Full DocumentThis preview has intentionally blurred sections. Sign up to view the full version.
View Full Document
Unformatted text preview: I These are defined as: P = X i p i L = X i r i p i = X i r i m i r i (13) I For a completely isolated system: I P and L are conserved I Hamiltonian H is independent on time , i.e., d H / d t = 0 (total energy is constant). I Further, the equations of motion are reversible in time . I I.e., by changing the signs of all momenta, particles would retrace their trajectories. I A successfull atomistic simulation reproduces all these features! Notes S MD A Notes MD, G C I The natural system to model is the socalled microcanonical ensemble ( NVE ). I This is closest to a real system because its a true solution for the Nbody problem, and corresponds to the real atomic motion (but only for a completely isolated system). I Current limit is 10 9 atoms in dynamical calculations for simulation times of a few ns with spatially parallelized codes. I For a Natomic system, one in principle needs to care about N 2 interactions for each time step t ....
View Full
Document
 Winter '12
 Kotakoski

Click to edit the document details