Fv. Prudente et al., Correlation function quantum Monte Carlo studies of rovibrational excited states in molecules, J PHYS B, 33(22), 2000, pp. R285-R313
Citations number
109
Categorie Soggetti
Physics
Journal title
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
In this paper we review the correlation function quantum Monte Carlo (CFQMC
) method. We describe the functional forms and the optimization of trial ba
sis functions used to treat the vibrational and rotational motions. We disc
uss selected applications to di-, tri- and tetra-atomic molecules. Our main
goal is to discuss the potentiality of the CFQMC method in the study of ro
vibrational excited states of polyatomic molecules. In particular, we focus
our discussion on the generation of the trial basis functions for ground a
nd excited states, and the guiding function used to perform the multidimens
ional integral sampling required by the method.