Spline collocation methods for calculating orbital energies

Autor:	C Bottcher, J C Morrison
Rok vydání:	1993
Předmět:	Physics Basis (linear algebra) Polynomial transformation Simple (abstract algebra) Collocation method Applied mathematics Molecular orbital Condensed Matter Physics Kinetic energy Grid Atomic and Molecular Physics and Optics Eigenvalues and eigenvectors
Zdroj:	Journal of Physics B: Atomic, Molecular and Optical Physics. 26:3999-4006
ISSN:	1361-6455 0953-4075
Popis:	The accuracy of the spline collocation method for solving molecular orbital equations is tested for the hydrogen atom. Two different types of grids are used that concentrate points near the nucleus. A 40 point grid defined by a polynomial transformation, which is suitable for molecular calculations, is found to produce an accuracy within a mHartree of the exact value. For many electron systems, the authors have previously employed an algorithm for solving Poisson's equation which uses the eigenvectors of the kinetic energy matrices as a basis. In order to ensure the accuracy of the eigenvalues and eigenvectors of the kinetic energy, a method is implemented using scaled splines that leads to kinetic energy matrices having a simple block structure. The eigenvalues of the kinetic energy matrices in this scheme are quite accurate.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::905e9808d0564516cf2fb86a4a69b3bb https://doi.org/10.1088/0953-4075/26/22/007 Zobrazit plný text záznamu