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The Flux-Flux Correlation Function for Anharmonic Barriers
Flux-Flux Correlation Function Anharmonic Barriers
2010/12/16
The flux-flux correlation function formalism is a standard and widely used approach for the
computation of reaction rates. In this paper we introduce a method to compute the classical and
quantum fl...
Expansions of Step-transition Operators of Multi-step Methods and Order Barriers for Dahlquist Pairs
Linear Multi-Step Method Step-Transition Operator B-series Dahlquist (Conjugate) Relation Symplecticity
2012/7/31
Using least parameters, we expand the step-transition operator of any linear multistep method (LMSM) up to O(?s+5) with order s = 1 and rewrite the expansion of the step-transition operator for s = 2 ...