2007/07/31 by Ilan Degani, Degani, Ilan
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics and Entropy #Theoretical and Computational Physics #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.0707.4587
arxiv created 2007/07/31 · openalex publication_date 2007/07/31 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
One of the few methods for generating efficient function spaces for multi-D Schrodinger eigenproblems is given by Garashchuk and Light in J.Chem.Phys. 114 (2001) 3929. Their Gaussian basis functions are wider and sparser in high potential regions, and narrower and denser in low ones. We suggest a modification of their approach based on the following observation: In very steep potential regions, wide, sparse, Gaussians should be avoided even if their centers have high potential values. Our numerical results illustrate that a dramatic improvement in accuracy may be obtained in this way. We also compare the errors of collocation to those of a Galerkin approach, test a criterion for scaling Gaussian widths based on deviation from orthogonality of collocation eigenfunctions, and suggest a criterion for scaling Gaussian widths based on Hamiltonian trace minimization.