Hg. Yu et Sc. Smith, THE CALCULATION OF VIBRATIONAL EIGENSTATES BY MINRES FILTER DIAGONALIZATION, Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(3), 1997, pp. 400-406
Citations number
33
Categorie Soggetti
Chemistry Physical
Journal title
Berichte der Bunsengesellschaft fur Physikalische Chemie
A spectral filtering method reported recently [Faraday Disc. 102, 17 (
1996)], which utilizes the optimal expansion of the Green operator in
a finite Lanczos subspace, is used to construct a new scheme for the c
alculation of bound vibrational stales by filler diagonalization. The
method requires storage of only two real vectors in the primary repres
entation, i.e., those required to generate the Lanczos subspace. Calcu
lations for the HO2 molecule show that the new scheme efficiently gene
rates converged eigenvalues within a nominated energy window which may
be scanned through the bound spectrum, and utilizes just a single Lan
czos subspace (generated once only). It not only is more efficient tha
n the regular Lanczos algorithm for computing high-lying eigenstates,
but also has the interesting property of eliminating duplicated and gh
ost eigenvalues, which can cause problems in interpretation of the reg
ular Lanczos spectrum.