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Cite Details

Xin Zhou and Yi Jiang, "A general long-time molecular dynamics scheme in atomistic systems: Hyperdynamics in entropy dominated systems", Lecture Notes in Computer Science, vol. 4487, pp. 826--833, 2007

Abstract

We extend the hyperdynamics method developed for lowdimensional energy-dominated systems, to simulate slow dynamics in more general atomistic systems. We show that a few functionals of the pair distribution function forms a low-dimensional collective space, which is a good approximation to distinguish stable and transitional conformations. A bias potential that raises the energy in stable regions, where the system is at local equilibrium, is constructed in the pair-correlation space on the fly. Thus a new MD scheme is present to study any time-scale dynamics with atomic details. We examine the slow gas-liquid transition of Lennard-Jones systems and show that this method can generate correct long-time dynamics and focus on the transition conformations without prior knowledge of the systems. We also discuss the application and possible improvement of the method for more complex systems.

BibTeX Entry

@article{Zhou-hyperLN-2007,
author = {Xin Zhou and Yi Jiang},
title = {A general long-time molecular dynamics scheme in atomistic systems: Hyperdynamics in entropy dominated systems},
year = {2007},
urlpdf = {http://math.lanl.gov/~yi/Papers/Zhou_Hyperdyn_LNCS_2007.pdf},
journal = { Lecture Notes in Computer Science},
volume = {4487},
pages = {826--833}
}