2010/04/29 by Rytis Juršėnas, Jursenas, Rytis, Gintaras Merkelis +1
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic Physics (physics.atom-ph) #Atomic and Molecular Physics #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Mass Spectrometry Techniques and Applications
paper · pdf · doi:10.48550/arxiv.1004.5278
openalex publication_date 2010/04/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In the present paper by using Mathematica system a symbolic programming method for generation of the expressions of the expansion terms of atomic stationary perturbation theory (PT) is presented. For this purpose, the package named as NCoperators was developed. In producing the PT terms, this package accommodates the features of the Rayleigh-Schrödinger perturbation theory (RSPT), the second quantization method (SQR) and angular momentum theory (AMT). The package was built in such a way that it could be applicable in various areas of theoretical atomic spectroscopy. Many functions of the NCoperators can be easily adapted for users to their own demand by easily transforming the functions developed. The package gives a possibility of generating formulas in traditional output form. For some quantities the expressions obtained in Mathematica can be converted into C code. Although the NCoperators package was developed for Unix OS, it can be easily adopted for other OSs if some of the parameters to be changed.