13
votes
1answer
138 views

Monte Carlo integration over space of quantum states

I am currently facing the problem of calculating integrals that take the general form $\int_{R} P(\sigma)d\sigma$ where $P(\sigma)$ is a probability density over the space of mixed quantum states, ...
14
votes
1answer
283 views

Why isn't the Gear predictor-corrector algorithm for integration of the equations of motion symplectic?

Okumura et al., J. Chem. Phys. 2007 states that the Gear predictor-corrector integration scheme, used in particular in some molecular dynamics packages for the dynamics of rigid bodies using ...