Journal: Applied Mathematics (Scientific Research Publishing)
DOI: 10.4236/AM.2014.517263
Open Access: Full text (PDF)
Published: 2014
Authors
C. Petty, B. Poirier
Texas Tech University
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).
Methods incorporated into the package include:
- Phase space optimized discrete variable representation (PSO-DVR)
- Preconditioned inexact spectral transform
- Optimal separable basis preconditioning
ScalIT has been implemented successfully for a wide range of chemical applications, enabling state-of-the-art calculations across a large number of computational cores in short time.
Notes
- The definitive user guide for the ScalIT codebase developed during Corey’s PhD
- Open access — freely available
- ScalIT was used in essentially all the other papers in this collection