GRASP用户手册

IF 1.7 Q3 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Atoms Pub Date : 2023-04-05 DOI:10.3390/atoms11040068

P. Jönsson, G. Gaigalas, C. Fischer, J. Bieroń, I. P. Grant, T. Brage, J. Ekman, M. Godefroid, J. Grumer, Jiguang Li, Wenxian Li

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引用次数: 6

摘要

抓取是Fortran 95中的一个软件包，适用于在MPI下并行运行，用于原子物理研究。基本前提是，给定一个波函数，任何观测到的原子性质都可以计算出来。因此，第一步总是确定波函数。不同的性质以不同的方式挑战波函数的准确性。此软件是根据麻省理工学院许可证分发的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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GRASP Manual for Users

grasp is a software package in Fortran 95, adapted to run in parallel under MPI, for research in atomic physics. The basic premise is that, given a wave function, any observed atomic property can be computed. Thus, the first step is always to determine a wave function. Different properties challenge the accuracy of the wave function in different ways. This software is distributed under the MIT Licence.

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来源期刊

Atoms Physics and Astronomy-Nuclear and High Energy Physics

CiteScore

2.70

自引率

22.20%

发文量

128

审稿时长

8 weeks

期刊介绍： Atoms (ISSN 2218-2004) is an international and cross-disciplinary scholarly journal of scientific studies related to all aspects of the atom. It publishes reviews, regular research papers, and communications; there is no restriction on the length of the papers. Our aim is to encourage scientists to publish their experimental and theoretical research in as much detail as possible. Full experimental and/or methodical details must be provided for research articles. There are, in addition, unique features of this journal: -manuscripts regarding research proposals and research ideas will be particularly welcomed. -computed data, program listings, and files regarding the full details of the experimental procedure, if unable to be published in a normal way, can be deposited as supplementary material. Scopes: -experimental and theoretical atomic, molecular, and nuclear physics, chemical physics -the study of atoms, molecules, nuclei and their interactions and constituents (protons, neutrons, and electrons) -quantum theory, applications and foundations -microparticles, clusters -exotic systems (muons, quarks, anti-matter) -atomic, molecular, and nuclear spectroscopy and collisions -nuclear energy (fusion and fission), radioactive decay -nuclear magnetic resonance (NMR) and electron spin resonance (ESR), hyperfine interactions -orbitals, valence and bonding behavior -atomic and molecular properties (energy levels, radiative properties, magnetic moments, collisional data) and photon interactions