GRASP Manual for Users

Per Jönsson; Gediminas Gaigalas; Charlotte Froese Fischer; Jacek Bieroń; Ian P. Grant; Tomas Brage; Jörgen Ekman; Michel Godefroid; Jon Grumer; Jiguang Li; Wenxian Li

doi:10.3390/atoms11040068

GRASP Manual for Users

Per Jönsson, Gediminas Gaigalas, Charlotte Froese Fischer, Jacek Bieroń, Ian P. Grant, Tomas Brage, Jörgen Ekman, Michel Godefroid, Jon Grumer, Jiguang Li, Wenxian Li

Mathematical Physics

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	68
Journal	Atoms
Volume	11
Issue number	4
DOIs	https://doi.org/10.3390/atoms11040068
Publication status	Published - 2023 Apr

Subject classification (UKÄ)

Mathematical Analysis

Free keywords

atomic properties
atomic wave function
configuration interaction
GRASP
multiconfigurational Dirac–Hartree–Fock

Access to Document

10.3390/atoms11040068Licence: CC BY

Cite this

@article{753e6f54b08047c8b7bbab86bc5a2c52,

title = "GRASP Manual for Users",

abstract = "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.",

keywords = "atomic properties, atomic wave function, configuration interaction, GRASP, multiconfigurational Dirac–Hartree–Fock",

author = "Per J{\"o}nsson and Gediminas Gaigalas and Fischer, \{Charlotte Froese\} and Jacek Biero{\'n} and Grant, \{Ian P.\} and Tomas Brage and J{\"o}rgen Ekman and Michel Godefroid and Jon Grumer and Jiguang Li and Wenxian Li",

year = "2023",

month = apr,

doi = "10.3390/atoms11040068",

language = "English",

volume = "11",

journal = "Atoms",

issn = "2218-2004",

publisher = "MDPI AG",

number = "4",

}

TY - JOUR

T1 - GRASP Manual for Users

AU - Jönsson, Per

AU - Gaigalas, Gediminas

AU - Fischer, Charlotte Froese

AU - Bieroń, Jacek

AU - Grant, Ian P.

AU - Brage, Tomas

AU - Ekman, Jörgen

AU - Godefroid, Michel

AU - Grumer, Jon

AU - Li, Jiguang

AU - Li, Wenxian

PY - 2023/4

Y1 - 2023/4

N2 - 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.

AB - 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.

KW - atomic properties

KW - atomic wave function

KW - configuration interaction

KW - GRASP

KW - multiconfigurational Dirac–Hartree–Fock

UR - https://www.scopus.com/pages/publications/85146517458

U2 - 10.3390/atoms11040068

DO - 10.3390/atoms11040068

M3 - Article

AN - SCOPUS:85146517458

SN - 2218-2004

VL - 11

JO - Atoms

JF - Atoms

IS - 4

M1 - 68

ER -

GRASP Manual for Users

Abstract

Subject classification (UKÄ)

Free keywords

Access to Document

Other files and links

Fingerprint

Cite this