Article citationsMore>>

Bian, W. and Poirier, B. (2003) Accurate and Highly Efficient Calculation of the O(1D)HCl Vibrational Bound States Using a Combination of Methods. Journal of Theoretical and Computational Chemistry, 2, 583-597.
http://dx.doi.org/10.1142/S0219633603000768

has been cited by the following article:

• TITLE: Using ScalIT for Performing Accurate Rovibrational Spectroscopy Calculations for Triatomic Molecules: A Practical Guide

  AUTHORS: Corey Petty, Bill Poirier

  KEYWORDS: Rovibrational Spectroscopy, Iterative Matrix Solver, Lanczos, Quasiminimal Residual, Molecular Bound States, HO2

  JOURNAL NAME: Applied Mathematics, Vol.5 No.17, October 23, 2014

  ABSTRACT: This paper presents a practical guide for use of the ScalIT software package to perform highly accurate bound rovibrational spectroscopy calculations for triatomic molecules. At its core, ScalIT serves as a massively scalable iterative sparse matrix solver, while assisting modules serve to create rovibrational Hamiltonian matrices, and analyze computed energy levels (eigenvalues) and wavefunctions (eigenvectors). Some of the methods incorporated into the package include: phase space optimized discrete variable representation, preconditioned inexact spectral transform, and optimal separable basis preconditioning. ScalIT has previously been implemented successfully for a wide range of chemical applications, allowing even the most state-of-the-art calculations to be computed with relative ease, across a large number of computational cores, in a short amount of time.