Patent ID: 8510084
Filing Date: 2013-08-13
Classification: G06F

Abstract:
1. A computer-implemented method of simulating behaviour of a thermodynamic system over time, the thermodynamic system having potential energy that can be split into more quickly varying parts and more slowly varying parts and having a state described by collective vectors of position and momentum at any given time, the method comprising: a momentum refreshment process and a conservative dynamics process performed by a processor, wherein the momentum refreshment process comprises carrying out an operation of mixing the collective momentum vector with a noise vector and carrying out an acceptance and rejection operation; the conservative dynamics process comprises applying a multiple time stepping conservative dynamics operation to a current state, in which operation calculations for forces corresponding to more slowly varying energy parts in the thermodynamic system undergo an averaging procedure and are carried out at a larger time step than calculations for forces corresponding to more quickly varying energy parts; and carrying out an acceptance and rejection operation; wherein the acceptance and rejection operations are based on an approximation of the system energy expressed using shadow Hamiltonians and comprise accepting a current state or returning a replacement state, wherein the states in the method are denoted by Ω where i is a given integer, N is the number of particles in the system, 0<φ≦π/2 is a given angle, Ξ in which H