String method for the study of rare events

by: Weinan, Weiqing Ren, Eric Vanden-Eijnden

Physical Review B, Vol. 66, No. 5. (2002), 052301.

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Abstract

We present an efficient method for computing the transition pathways; free energy barriers; and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings; i.e.; smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy barriers and transition rates can then be determined by a standard umbrella sampling around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.

@article{citeulike:2304383, abstract = {We present an efficient method for computing the transition pathways; free energy barriers; and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings; i.e.; smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy barriers and transition rates can then be determined by a standard umbrella sampling around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.}, author = {Weinan and Ren, Weiqing and Vanden-Eijnden, Eric }, citeulike-article-id = {2304383}, doi = {http://dx.doi.org/10.1103/PhysRevB.66.052301}, journal = {Physical Review B}, keywords = {multi\_sim}, number = {5}, pages = {052301+}, posted-at = {2008-01-29 15:52:06}, priority = {2}, publisher = {American Physical Society}, title = {String method for the study of rare events}, url = {http://dx.doi.org/10.1103/PhysRevB.66.052301}, volume = {66}, year = {2002} }

RIS record

TY - JOUR ID - citeulike:2304383 L3 - citeulike-article-id:2304383 TI - String method for the study of rare events JF - Physical Review B VL - 66 IS - 5 SP - 052301 PB - American Physical Society N2 - We present an efficient method for computing the transition pathways; free energy barriers; and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings; i.e.; smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy barriers and transition rates can then be determined by a standard umbrella sampling around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented. KW - multi_sim AU - Weinan AU - Ren, Weiqing AU - Vanden-Eijnden, Eric PY - 2002//12/ UR - http://dx.doi.org/10.1103/PhysRevB.66.052301 ER -

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