Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation.
We develop a generalized hyperdynamics method that is able to simulate slow dynamics in atomistic general (both energy- and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body entropy, form a low-dimensional collective space, which is a good approximation that is able to distinguish stable and transitional conformations. A bias potential, which raises the energy in stable regions, is constructed on the fly. We examine the slow nucleation processes of a Lennard-Jones gas and show that our method can generate correct long-time dynamics without prior knowledge.
Zhou
Xin
X
Earth and Environmental Science Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Jiang
Yi
Y
Kremer
Kurt
K
Ziock
Hans
H
Rasmussen
Steen
S