An improved reactive flux method for evaluation of rate constants in dissipative systems

Autor:	Susan C. Tucker, Alexander N. Drozdov
Rok vydání:	2001
Předmět:	Flux method Classical mechanics Kernel (image processing) Dissipative system Brownian dynamics General Physics and Astronomy Flux Applied mathematics Physical and Theoretical Chemistry Eigenvalues and eigenvectors Brownian motion Mathematics Exponential function
Zdroj:	The Journal of Chemical Physics. 115:9675-9684
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1415342
Popis:	We present an improved method for numerical evaluation of the least nonvanishing eigenvalue in dissipative systems. It is based on a modified version of the reactive flux formula for the rate which eliminates the principal shortcomings of the original formulation. A new fourth-order algorithm is used to efficiently integrate the underlying generalized Langevin equation. The proposed methodology provides accurate eigenvalues with a small computational effort for systems which could not be accurately treated with the standard techniques. Its efficiency is tested for Brownian motion in a symmetric double well subject to an exponential friction kernel. The presented results demonstrate the applicability of the method in all regimes of interest, reaching from underdamped to overdamped Brownian motion.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3ad5011efd96975fe6b460915ba8a4cd https://doi.org/10.1063/1.1415342 Zobrazit plný text záznamu