Centroid methods distribution function

The centroid distribution function and the effective potential for the CMD simulation can be obtained through the path integral simulation method, - but... [Pg.60]

The reactive flux method is also useful in calculating rate constants in quantum systems. The path integral formulation of the reactive flux together with the use of the centroid distribution function has proved very useful for the calculation of quantum transition-state rate constants [7]. In addition new methods, such as the Meyer-Miller method [8] for semiclassical dynamics, have been used to calculate the flux-flux correlation function and the reactive flux. [Pg.178]