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

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)

摘要 本文提出一款用于强磁场中原子与离子的能量本征值计算的量子蒙特卡洛（Quantum Monte Carlo）应用程序。所需的引导波函数通过随刊文献（Schimeczek与Wunner，2014）中描述的Hartree–Fock–Roothaan代码获取。本方法可针对对称子空间基态的结合能得到高精度结果，同时亦为量化上述方法所得结果的可靠性提供了可行途径……
程序名称：Manteca
目录编号：AETV_v1_0
问题本质：孤立中子星X射线光谱中观测到的特征的定量建模，因缺乏针对强磁场环境下直至最终聚变产物铁的各类原子与离子的大规模高精度数据库而受到限制。当前文献中绝大多数谱线数据均通过Hartree-Fock方法计算得到，而该方法本身的精度存在固有局限。本代码旨在提供一款强有力的工具，用以从……中计算得到高精度的能量数值
Mendeley数据平台CPC库中存储的本程序版本：AETV_v1_0；Manteca；10.1016/j.cpc.2014.06.027
本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2018）