Multiple-Time Scale Accelerated Molecular Dynamics: Addressing the Small-Barrier Problem

by: RA Miron, KA Fichthorn

Physical Review Letters, Vol. 93, No. 12. (September 2004), 128301.

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Abstract

We present a method for accelerated molecular-dynamics simulation in systems with rare-event dynamics that span a wide range of time scales. Using a variant of hyperdynamics, we detect, on the fly, groups of recurrent states connected by small energy barriers and we modify the potential-energy surface locally to consolidate them into large, coarse states. In this way, fast motion between recurrent states is treated within an equilibrium formalism and dynamics can be simulated over the longer time scale of the slow events. We apply the method to simulate cluster diffusion and the initial growth of Co on Cu(001),where time scales spanning more than 6 orders of magnitude are present, and show that the method correctly follows the slow events, so that much larger times can be simulated than with accelerated molecular dynamics alone.

@article{citeulike:1416169, abstract = {We present a method for accelerated molecular-dynamics simulation in systems with rare-event dynamics that span a wide range of time scales. Using a variant of hyperdynamics, we detect, on the fly, groups of recurrent states connected by small energy barriers and we modify the potential-energy surface locally to consolidate them into large, coarse states. In this way, fast motion between recurrent states is treated within an equilibrium formalism and dynamics can be simulated over the longer time scale of the slow events. We apply the method to simulate cluster diffusion and the initial growth of Co on Cu(001),where time scales spanning more than 6 orders of magnitude are present, and show that the method correctly follows the slow events, so that much larger times can be simulated than with accelerated molecular dynamics alone.}, author = {Miron, R. A. and Fichthorn, K. A. }, citeulike-article-id = {1416169}, doi = {10.1103/PhysRevLett.93.128301}, journal = {Physical Review Letters}, month = {September}, number = {12}, pages = {128301+}, posted-at = {2007-06-27 13:59:36}, priority = {2}, title = {Multiple-Time Scale Accelerated Molecular Dynamics: Addressing the Small-Barrier Problem}, url = {http://dx.doi.org/10.1103/PhysRevLett.93.128301}, volume = {93}, year = {2004} }

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TY - JOUR ID - citeulike:1416169 L3 - citeulike-article-id:1416169 TI - Multiple-Time Scale Accelerated Molecular Dynamics: Addressing the Small-Barrier Problem JF - Physical Review Letters VL - 93 IS - 12 SP - 128301 N2 - We present a method for accelerated molecular-dynamics simulation in systems with rare-event dynamics that span a wide range of time scales. Using a variant of hyperdynamics, we detect, on the fly, groups of recurrent states connected by small energy barriers and we modify the potential-energy surface locally to consolidate them into large, coarse states. In this way, fast motion between recurrent states is treated within an equilibrium formalism and dynamics can be simulated over the longer time scale of the slow events. We apply the method to simulate cluster diffusion and the initial growth of Co on Cu(001),where time scales spanning more than 6 orders of magnitude are present, and show that the method correctly follows the slow events, so that much larger times can be simulated than with accelerated molecular dynamics alone. AU - Miron, RA AU - Fichthorn, KA PY - 2004/September// UR - http://dx.doi.org/10.1103/PhysRevLett.93.128301 ER -

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