期刊
ATOMS
卷 11, 期 4, 页码 -出版社
MDPI
DOI: 10.3390/atoms11040068
关键词
GRASP; atomic properties; atomic wave function; multiconfigurational Dirac-Hartree-Fock; configuration interaction
grasp is a Fortran 95 software package for parallel computing under MPI, specifically designed for atomic physics research. It enables computation of any observed atomic property based on a given wave function. The accuracy of the wave function is challenged differently by different properties. This software is distributed under the MIT Licence.
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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