DBSR_HF: A B-spline Dirac–Hartree–Fock program

Abstract A B-spline version of a general Dirac-Hartree-Fock program is described. The usual differential equations are replaced by a set of generalized eigenvalue problems of the form (_(Ha)-_(εa)B)_(Pa)=0, where _(Ha)and B are the Hamiltonian and overlap matrices, respectively, and _(Pa)is the two-component relativistic orbit in the B-spline basis. A default universal grid allows for flexible adjustment to different nuclear models. When two orthogonal orbitals are both varied, the energy ... Title of program: DBSR_HF Catalogue Id: AEZK_v1_0 Nature of problem Relativistic Dirac-Hartree-Fock wavefunctions are determined for atoms in a bound state. These wavefunctions may be used to predict a variety of atomic properties. Versions of this program held in the CPC repository in Mendeley Data AEZK_v1_0; DBSR_HF; 10.1016/j.cpc.2015.12.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要 本文描述了一款基于B样条（B-spline）的通用狄拉克-哈特里-福克（Dirac-Hartree-Fock）程序。原有的常规微分方程被替换为形如(𝐇ₐ - εₐ𝐁)𝐏ₐ=0的广义本征值问题集合，其中𝐇ₐ与𝐁分别为哈密顿量矩阵与重叠矩阵，𝐏ₐ为B样条基组下的二分量相对论轨道。其内置的默认通用网格可灵活适配各类原子核模型。当两个正交轨道同时参与变分时，能量……
程序名称：DBSR_HF
目录编号：AEZK_v1_0
问题性质：针对束缚态原子求解相对论性狄拉克-哈特里-福克波函数，此类波函数可用于预测多种原子物理性质。
Mendeley数据中CPC程序库收录的该程序版本：AEZK_v1_0；DBSR_HF；10.1016/j.cpc.2015.12.023
本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2018）。

搜集汇总

背景与挑战

背景概述

该数据集是一个B-spline版本的Dirac-Hartree-Fock程序，用于计算原子的相对论性波函数，以预测原子性质。程序采用广义特征值问题和默认通用网格，适用于不同核模型，版本为AEZK_v1_0，源自CPC程序库。