Name:FLUSS
Description:The fluss code performes a
modified Lanczos iterative
diagonalization of the thermal
flux operator.
The output of the code is a set
of eigenvalues and eigenstates
which can afterwards be used
to calculate the thermal rate
constant of a chemical reaction.
A Krylov space is generated
by recursive application
of the thermal flux operator
onto an initial wave function, typically a Gaussiantype
wave packet located in the
vicinity of the transition state.
The matrix representation of the
operator in the Krylov type basis is diagonalized
to obtain eigenstates
and eigenvalues.
Abstract:The fluss code performes a
modified Lanczos iterative
diagonalization of the thermal
flux operator.
The output of the code is a set
of eigenvalues and eigenstates
which can afterwards be used
to calculate the thermal rate
constant of a chemical reaction.
A Krylov space is generated
by recursive application
of the thermal flux operator
onto an initial wave function, typically a Gaussiantype
wave packet located in the
vicinity of the transition state.
The matrix representation of the
operator in the Krylov type basis is diagonalized
to obtain eigenstates
and eigenvalues.
Created:2010-05-01
Last updated:2013-09-04
Applications Database
