Multi-electron systems in strong magnetic fields II: A fixed-phase diffusion quantum Monte Carlo application based on trial functions from a Hartree–Fock–Roothaan method

Published: 01-01-2014| Version 1 | DOI: 10.17632/jfw2yjbzfr.1
Contributors:
S. Boblest,
D. Meyer,
G. Wunner

Description

Abstract We present a quantum Monte Carlo application for the computation of energy eigenvalues for atoms and ions in strong magnetic fields. The required guiding wave functions are obtained with the Hartree–Fock–Roothaan code described in the accompanying publication (Schimeczek and Wunner, 2014). Our method yields highly accurate results for the binding energies of symmetry subspace ground states and at the same time provides a means for quantifying the quality of the results obtained with the above... Title of program: Manteca Catalogue Id: AETV_v1_0 Nature of problem Quantitative modellings of features observed in the X-ray spectra of isolated neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product iron, at high magnetic field strengths. The predominant amount of line data in the literature has been calculated with Hartree-Fock methods, which are intrinsically restricted in precision. Our code is intended to provide a powerful tool for calculating very accurate energy values from, a ... Versions of this program held in the CPC repository in Mendeley Data AETV_v1_0; Manteca; 10.1016/j.cpc.2014.06.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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