A novel model potential for modelling the environment of atoms and molecules inside
fullerenes is proposed. The model takes into consideration that the electrons of the guest …

We develop a procedure for calculating an optimized Discrete Variable Representation
(DVR) optimized for a given potential. The method leads to an efficient and compact way to …

The hydrogen atom confined by an infinite spherical potential barrier is studied employing a
variational procedure based on the p-version of the finite element method. In such a …

In this paper we review the correlation function quantum Monte Carlo (CFQMC) method. We
describe the functional forms and the optimization of trial basis functions used to treat the …

Photodissociation cross-sections and resonant energies and lifetimes of metastable states
are calculated in this paper. We have utilized the numerically optimized discrete variable …

A Kantorovich approach is used to solve for the eigenvalue and the scattering properties
associated with a multi-dimensional Schrödinger equation. It is developed within the …

A quantum-mechanical procedure to define a mesh for the p-version of the finite-element
method is proposed and utilized to calculate eigenvalues for three representative one …

We developed a finite element implementation of the variational R matrix formalism to study
quantum scattering problems. That methodology utilizes a novel algorithm to invert matrices …

The aim of this paper is to present an efficient numerical procedure for the theoretical study
of bimolecular reactions. It is based on the R matrix variational formalism and the p-version …

This article reports the results of correlated function quantum Monte Carlo (CFQMC)
calculations of the vibrational excited states of triatomic molecules, H2O, H3+ and HCN, and …