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Accelerating rare events while overcoming the low-barrier problem using a temperature program

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Title Accelerating rare events while overcoming the low-barrier problem using a temperature program
 
Creator DIVI, S
CHATTERJEE, A
 
Subject CLUSTER-EXPANSION MODEL
MOLECULAR-DYNAMICS
INFREQUENT EVENTS
DIFFUSION
AG
CU
 
Description We present a hierarchical coarse-grained simulation technique called the temperature programmed molecular dynamics (TPMD) method for accelerating molecular dynamics (MD) simulations of rare events. The method is targeted towards materials where a system visits many times a collection of energy basins in the potential energy surface, called a superbasin, via low-barrier moves before escaping to a new superbasin via a high-barrier move. The superbasin escape events are rare at the MD time scales. The low-barrier moves become accessible to MD by employing a temperature program, i.e., the MD temperature changes during the simulation. Once a superbasin is detected, transitions within the superbasin are ignored, in effect causing coarse-graining of basins. The temperature program enables the system to escape from the superbasin with reduced computational cost thereby overcoming the "low-barrier" problem. The main advantage of our approach is that the superbasin-to-superbasin transitions are accurately obtained at the original temperature with a reasonable computational cost. We study surface diffusion in Ag/Ag(001) system and demonstrate the ability of the TPMD method to span a wide-range of timescales. (C) 2014 AIP Publishing LLC.
 
Publisher AMER INST PHYSICS
 
Date 2014-12-28T11:07:53Z
2014-12-28T11:07:53Z
2014
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 140(18)
0021-9606
1089-7690
http://dx.doi.org/10.1063/1.4875476
http://dspace.library.iitb.ac.in/jspui/handle/100/16318
 
Language English